KF output files¶

Accessing KF files¶

KF files are Direct Access binary files. KF stands for Keyed File: KF files are keyword oriented, which makes them easy to process by simple procedures. Internally all the data on KF files is organized into sections containing variables, so each datum on the file can be identified by the combination of section and variable.

All KF files can be opened using the KFbrowser GUI program:

$AMSBIN/kfbrowser path/to/ams.rkf

By default KFbrowser shows a just a curated summary of the results on the file, but you can make it show the raw section and variable structure by switching it to expert mode. To do this, click on File → Expert Mode or press ctrl/cmd + e.

KF files can be opened and read with Command line tools.

For working with the data from KF files, it is often useful to be able to read them from Python. Using the AMS Python Stack, this can easily be done with the AKFReader class:

>>> from scm.akfreader import AKFReader
>>> kf = AKFReader("path/to/ams.rkf")
>>> "Molecule%Coords" in kf
True
>>> kf.description("Molecule%Coords")
{
    '_type': 'float_array',
    '_shape': [3, 'nAtoms'],
    '_comment': 'Coordinates of the nuclei (x,y,z)',
    '_unit': 'Bohr'
}
>>> kf.read("Molecule%Coords")
array([[-11.7770694 ,  -4.19739597,   0.04934546],
       [ -9.37471321,  -2.63234227,  -0.13448698],
        ...
       [ 10.09508738,  -1.06191208,   1.45286913],
       [ 10.11689333,  -1.5080196 ,  -1.87916127]])

Tip

For a full overview of the available methods in AKFReader, see the AKFReader API documentation.

Sections and variables on band.rkf¶

AMSResults

Section content: Generic results of the BAND evaluation.

AMSResults%Bonds

Type:: subsection
Description:: Bond info

AMSResults%Bonds%Atoms

Type:: archived_int_array
Description:: ?

AMSResults%Bonds%CellShifts

Type:: archived_int_array
Description:: ?

AMSResults%Bonds%description

Type:: string
Description:: A string containing a description of how the bond orders were calculated / where they come from

AMSResults%Bonds%hasCellShifts

Type:: bool
Description:: Whether there are cell shifts (relevant only in case of periodic boundary conditions)

AMSResults%Bonds%Index

Type:: archived_int_array
Description:: index(i) points to the first element of Atoms, Orders, and CellShifts belonging to bonds from atom ‘i’. Index(1) is always 1, Index(nAtoms+1) is always nBonds + 1

AMSResults%Bonds%Orders

Type:: archived_float_array
Description:: The bond orders.

AMSResults%BulkModulus

Type:: float
Description:: The Bulk modulus (conversion factor from hartree/bohr^3 to GPa: 29421.026)
Unit:: hartree/bohr^3

AMSResults%Charges

Type:: float_array
Description:: Net atomic charges as computed by the engine (for example, the Charges for a water molecule might be [-0.6, 0.3, 0.3]). The method used to compute these atomic charges depends on the engine.
Unit:: e
Shape:: [Molecule%nAtoms]

AMSResults%DipoleGradients

Type:: float_array
Description:: Derivative of the dipole moment with respect to nuclear displacements.
Shape:: [3, 3, Molecule%nAtoms]

AMSResults%DipoleMoment

Type:: float_array
Description:: Dipole moment vector (x,y,z)
Unit:: e*bohr
Shape:: [3]

AMSResults%ElasticTensor

Type:: float_array
Description:: The elastic tensor in Voigt notation (6x6 matrix for 3D periodic systems, 3x3 matrix for 2D periodic systems, 1x1 matrix for 1D periodic systems).
Unit:: hartree/bohr^nLatticeVectors
Shape:: [:, :]

AMSResults%Energy

Type:: float
Description:: The energy computed by the engine.
Unit:: hartree

AMSResults%fractionalOccupation

Type:: bool
Description:: Whether of not we have fractionally occupied orbitals (i.e. not all occupations are integer numbers).

AMSResults%Gradients

Type:: float_array
Description:: The nuclear gradients.
Unit:: hartree/bohr
Shape:: [3, Molecule%nAtoms]

AMSResults%Hessian

Type:: float_array
Description:: The Hessian matrix
Unit:: hartree/bohr^2
Shape:: [3*Molecule%nAtoms, 3*Molecule%nAtoms]

AMSResults%HOMOEnergy

Type:: float_array
Description:: Molecular Orbital Info: energy of the HOMO.
Unit:: hartree
Shape:: [nSpin]

AMSResults%HOMOIndex

Type:: int_array
Description:: Molecular Orbital Info: index in the arrays orbitalEnergies and orbitalOccupations corresponding to the HOMO.
Shape:: [nSpin]

AMSResults%HOMOLUMOGap

Type:: float_array
Description:: Molecular Orbital Info: HOMO-LUMO gap per spin.
Unit:: hartree
Shape:: [nSpin]

AMSResults%LUMOEnergy

Type:: float_array
Description:: Molecular Orbital Info: energy of the LUMO.
Unit:: hartree
Shape:: [nSpin]

AMSResults%LUMOIndex

Type:: int_array
Description:: Molecular Orbital Info: index in the arrays orbitalEnergies and orbitalOccupations corresponding to the LUMO.
Shape:: [nSpin]

AMSResults%Molecules

Type:: subsection
Description:: Molecules

AMSResults%Molecules%AtCount

Type:: archived_int_array
Description:: shape=(nMolType), Summary: number of atoms per formula.

AMSResults%Molecules%Atoms

Type:: archived_int_array
Description:: shape=(nAtoms), atoms(index(i):index(i+1)-1) = atom indices of molecule i

AMSResults%Molecules%Count

Type:: archived_int_array
Description:: Mol count per formula.

AMSResults%Molecules%Formulas

Type:: string
Description:: Summary: unique molecule formulas

AMSResults%Molecules%Index

Type:: archived_int_array
Description:: shape=(nMol+1), index(i) = index of the first atom of molecule i in array atoms(:)

AMSResults%Molecules%Type

Type:: archived_int_array
Description:: shape=(nMol), type of the molecule, reference to the summary arrays below

AMSResults%nOrbitals

Type:: int
Description:: Molecular Orbital Info: number of orbitals.

AMSResults%nSpin

Type:: int
Description:: Molecular Orbital Info: number spins (1: spin-restricted or spin-orbit coupling, 2: spin unrestricted).

AMSResults%orbitalEnergies

Type:: float_array
Description:: Molecular Orbital Info: the orbital energies.
Unit:: hartree
Shape:: [nOrbitals, nSpin]

AMSResults%orbitalOccupations

Type:: float_array
Description:: Molecular Orbital Info: the orbital occupation numbers. For spin restricted calculations, the value will be between 0 and 2. For spin unrestricted or spin-orbit coupling the values will be between 0 and 1.
Shape:: [nOrbitals, nSpin]

AMSResults%PESPointCharacter

Type:: string
Description:: The character of a PES point.
Possible values:: [‘local minimum’, ‘transition state’, ‘stationary point with >1 negative frequencies’, ‘non-stationary point’]

AMSResults%PoissonRatio

Type:: float
Description:: The Poisson ratio

AMSResults%ShearModulus

Type:: float
Description:: The Shear modulus (conversion factor from hartree/bohr^3 to GPa: 29421.026)
Unit:: hartree/bohr^3

AMSResults%SmallestHOMOLUMOGap

Type:: float
Description:: Molecular Orbital Info: the smallest HOMO-LUMO gap irrespective of spin (i.e. min(LUMO) - max(HOMO)).
Unit:: hartree

AMSResults%StressTensor

Type:: float_array
Description:: The clamped-ion stress tensor in Cartesian notation.
Unit:: hartree/bohr^nLatticeVectors
Shape:: [:, :]

AMSResults%YoungModulus

Type:: float
Description:: The Young modulus (conversion factor from hartree/bohr^3 to GPa: 29421.026)
Unit:: hartree/bohr^3

AngularBoost

Section content: Both the Becke grid and the Zlm fit grid may boost the angular grid for certain areas.

AngularBoost%boost

Type:: bool_array
Description:: Whether to use a booster grid per atom.

band_curves

Section content: Band dispersion curves.

band_curves%brav_type

Type:: string
Description:: Type of the lattice.

band_curves%Edge_#_bands

Type:: float_array
Description:: The band energies
Shape:: [nBands, nSpin, :]

band_curves%Edge_#_direction

Type:: float_array
Description:: Direction vector.
Shape:: [nDimK]

band_curves%Edge_#_fatBands

Type:: float_array
Description:: Fat band split up of the bands
Shape:: [nBas, nBands, nSpin, :]

band_curves%Edge_#_kPoints

Type:: float_array
Description:: Coordinates for points along the edge.
Shape:: [nDimK, :]

band_curves%Edge_#_labels

Type:: lchar_string_array
Description:: Labels for begin and end point of the edge.
Shape:: [2]

band_curves%Edge_#_lGamma

Type:: bool
Description:: Is gamma point?

band_curves%Edge_#_nKPoints

Type:: int
Description:: The nr. of k points along the edge.

band_curves%Edge_#_vertices

Type:: float_array
Description:: Begin and end point of the edge.
Shape:: [nDimK, 2]

band_curves%Edge_#_xFor1DPlotting

Type:: float_array
Description:: x Coordinate for points along the edge.
Shape:: [:]

band_curves%indexLowestBand

Type:: int
Description:: ?

band_curves%nBands

Type:: int
Description:: Number of bands.

band_curves%nBas

Type:: int
Description:: Number of basis functions.

band_curves%nDimK

Type:: int
Description:: Dimension of the reciprocal space.

band_curves%nEdges

Type:: int
Description:: The number of edges. An edge is a line-segment through k-space. It has a begin and end point and possibly points in between.

band_curves%nEdgesInPath

Type:: int
Description:: A path is built up from a number of edges.

band_curves%nSpin

Type:: int
Description:: Number of spin components.
Possible values:: [1, 2]

band_curves%path

Type:: int_array
Description:: If the (edge) index is negative it means that the vertices of the edge abs(index) are swapped e.g. path = (1,2,3,0,-3,-2,-1) goes though edges 1,2,3, then there’s a jump, and then it goes back.
Shape:: [nEdgesInPath]

band_curves%path_type

Type:: string
Description:: ?

BandStructure

Section content: Info regarding the band structure…

BandStructure%BandGap

Type:: float
Description:: The band gap. For molecules this is the HOMO-LUMO gap.
Unit:: hartree

BandStructure%BandGap(FromPath)

Type:: float
Description:: Band gap obtained along the path (if any). This is more accurate compared to the BandGap variable in this section if both TopValenceBand and BottomConductionBand are on the path. Only calculated when the band structure is requested.
Unit:: hartree

BandStructure%bandsEnergyRange

Type:: float_array
Description:: The energy ranges (min/max) of the bands
Unit:: hartree
Shape:: [2, nBand, nSpin]

BandStructure%BottomConductionBand

Type:: float
Description:: The bottom of the conduction band
Unit:: hartree

BandStructure%CoordsBottomConductionBand

Type:: float_array
Description:: The coordinates in k-space of the bottom of the conduction band
Unit:: 1/bohr
Shape:: [nDimK]

BandStructure%CoordsTopValenceBand

Type:: float_array
Description:: The coordinates in k-space of the top of the valence band
Unit:: 1/bohr
Shape:: [nDimK]

BandStructure%DerivativeDiscontinuity

Type:: float
Description:: Correction to be added to the band gap to get the fundamental gap. (band only)
Unit:: hartree

BandStructure%FermiEnergy

Type:: float
Description:: Fermi level
Unit:: hartree

BandStructure%HasGap

Type:: bool
Description:: Whether the system has a gap.

BandStructure%HomoBandIndex

Type:: int
Description:: The index of the highest occupied band

BandStructure%HomoDegeneracy

Type:: int
Description:: How many states are exactly at the HOMO level

BandStructure%HomoSpinIndex

Type:: int
Description:: In case of an unrestricted calculation: which of the two spins has the HOMO?

BandStructure%LumoBandIndex

Type:: int
Description:: The index of the lowest unoccupied band

BandStructure%LumoDegeneracy

Type:: int
Description:: How many states are exactly at the LUMO level

BandStructure%LumoSpinIndex

Type:: int
Description:: In case of an unrestricted calculation: which of the two spins has the LUMO?

BandStructure%nBand

Type:: int
Description:: The number of bands for which the band ranges are stored.

BandStructure%nDimK

Type:: int
Description:: The number of dimensions for the k-coordinates for CoordsTopValenceBand and CoordsBottomConductionBand.

BandStructure%nSpin

Type:: int
Description:: If 1: spin restricted calculation. For unrestricted results it has the value of 2.
Possible values:: [1, 2]

BandStructure%TopValenceBand

Type:: float
Description:: The top of the valence band
Unit:: hartree

basis

Section content: Information on the basis set.

basis%core functions/part

Type:: int_array
Description:: Number of core functions per part.
Shape:: [number of parts]

basis%core functions/type

Type:: int_array
Description:: Number of core functions per type.
Shape:: [geometry%ntyp]

basis%core_labels

Type:: lchar_string_array
Description:: Labels for the core functions.
Shape:: [ncores]

basis%icpat

Type:: int_array
Description:: See ifpat, but now for core functions.
Shape:: [ncores, Molecule%nAtoms]

basis%icpati

Type:: int_array
Description:: See ifpati, but now for core functions.
Shape:: [2, ncores]

basis%idosat

Type:: int_array
Description:: Atom i in dos order is atom idosat(i) as on input.
Shape:: [Molecule%nAtoms]

basis%idosati

Type:: int_array
Description:: Atom i in input order is atom idosati(i) in dos order.
Shape:: [Molecule%nAtoms]

basis%ifpat

Type:: int_array
Description:: If you specify the atom number $i$, as on input, and the basis function on that atom $j$, counting first all NAO’s of that atom and then all STOs, the number of the basis function is { t ifpat(j,i)}.
Shape:: [nbas, Molecule%nAtoms]

basis%ifpati

Type:: int_array
Description:: If you know the basis function $k$, it was function { t ifpati(2,$k$)} on atom { t ifpati(1,$k$)}.
Shape:: [2, nbas]

basis%ilmdos

Type:: int_array
Description:: Used for DOS analysis. 1: atom (internal order), 2:l, 3: m.
Shape:: [3, nbas+ncores]

basis%is NAO all functions

Type:: bool_array
Description:: Whether a function is a NAO (a solution for a spherical atom), rather than an STO.
Shape:: [ncores+nbas]

basis%Maximum l value fit

Type:: int
Description:: Maximum l value of the STO fit functions, if any.

basis%nbas

Type:: int
Description:: Number of (valence) basis functions used during the SCF.

basis%ncores

Type:: int
Description:: Number of frozen core functions.

basis%number of parts

Type:: int
Description:: Number of parts (fragments), normally atoms.

basis%Quantum numbers for all function

Type:: int_array
Description:: atom number,l,m for all functions, first core then valence. Atom index is in internal order.
Shape:: [3, ncores+nbas]

basis%valence functions/part

Type:: int_array
Description:: Number of valence functions per part.
Shape:: [number of parts]

basis%valence functions/type

Type:: int_array
Description:: Number of valence functions per type.
Shape:: [geometry%ntyp]

basis%valence_labels

Type:: lchar_string_array
Description:: Labels for the valence functions.
Shape:: [ncores]

BeckeGridConfig

Section content: Configuration used to create the Becke grid.

BeckeGridConfig%angLOrder

Type:: int_array
Description:: ?.
Shape:: [:]

BeckeGridConfig%beckeMapParams

Type:: float_array
Description:: Mapping parameter per atom.
Shape:: [nAtoms]

BeckeGridConfig%includeRadialWeights

Type:: bool
Description:: Whether or not to include the radial weights. Normally you want this.

BeckeGridConfig%isSymmetryUnique

Type:: bool_array
Description:: Is an atom symmetry unique?
Shape:: [nAtoms]

BeckeGridConfig%minimumRadius

Type:: float
Description:: To solve the exact singularity a small hard sphere around the nuclei can be used. The partition function starts beyond this radius.

BeckeGridConfig%mpvPartitionCheckSpheres

Type:: bool
Description:: Whether or not to check the spheres for the MPV partitioning.

BeckeGridConfig%nAtoms

Type:: int
Description:: Number of atoms.

BeckeGridConfig%nRadPoints

Type:: int_array
Description:: Number of radial points per atom.
Shape:: [nAtoms]

BeckeGridConfig%oper

Type:: float_array
Description:: Point group part of the symmetry operators.
Shape:: [3, 3, :]

BeckeGridConfig%partitionFunThresh

Type:: float
Description:: Threshold for the partition function.

BeckeGridConfig%qAtoms

Type:: float_array
Description:: Atomic number per atom.
Shape:: [nAtoms]

BeckeGridConfig%quality

Type:: string_fixed_length
Description:: Quality used.

BeckeGridConfig%transl

Type:: float_array
Description:: Translational part of the symmetry operators.
Shape:: [3, :]

BeckeGridConfig%vectors

Type:: float_array
Description:: Lattice vectors
Unit:: bohr

BeckeGridConfig%xyzAtoms

Type:: float_array
Description:: Atom coordinates.
Unit:: bohr
Shape:: [3, nAtoms]

BeckeGridConfig(fit)

Section content: The Zlm fit employs also a becke grid, but one that is typically less dense.

BeckeGridConfig(fit)%angLOrder

Type:: int_array
Description:: ?.
Shape:: [:]

BeckeGridConfig(fit)%beckeMapParams

Type:: float_array
Description:: Mapping parameter per atom.
Shape:: [nAtoms]

BeckeGridConfig(fit)%includeRadialWeights

Type:: bool
Description:: Whether or not to include the radial weights. Normally you want this.

BeckeGridConfig(fit)%isSymmetryUnique

Type:: bool_array
Description:: Is an atom symmetry unique?
Shape:: [nAtoms]

BeckeGridConfig(fit)%minimumRadius

Type:: float
Description:: To solve the exact singularity a small hard sphere around the nuclei can be used. The partition function starts beyond this radius.

BeckeGridConfig(fit)%mpvPartitionCheckSpheres

Type:: bool
Description:: Whether or not to check the spheres for the MPV partitioning.

BeckeGridConfig(fit)%nAtoms

Type:: int
Description:: Number of atoms.

BeckeGridConfig(fit)%nRadPoints

Type:: int_array
Description:: Number of radial points per atom.
Shape:: [nAtoms]

BeckeGridConfig(fit)%oper

Type:: float_array
Description:: Point group part of the symmetry operators.
Shape:: [3, 3, :]

BeckeGridConfig(fit)%partitionFunThresh

Type:: float
Description:: Threshold for the partition function.

BeckeGridConfig(fit)%qAtoms

Type:: float_array
Description:: Atomic number per atom.
Shape:: [nAtoms]

BeckeGridConfig(fit)%quality

Type:: string_fixed_length
Description:: Quality used.

BeckeGridConfig(fit)%transl

Type:: float_array
Description:: Translational part of the symmetry operators.
Shape:: [3, :]

BeckeGridConfig(fit)%vectors

Type:: float_array
Description:: Lattice vectors
Unit:: bohr

BeckeGridConfig(fit)%xyzAtoms

Type:: float_array
Description:: Atom coordinates.
Unit:: bohr
Shape:: [3, nAtoms]

Berry phase

Section content: The Berry phase method is a way to define a dipole in a periodic system.

Berry phase%Dipole moment (a.u.)

Type:: float_array
Description:: Dipole moment.
Unit:: a.u.
Shape:: [kspace%ndim]

Bond energies

Section content: Bond energies for various hard-coded functionals. The energies are not self consistent, and obtained from the same SCF density.

Bond energies%*

Type:: float
Description:: Bond energy according to the functional used during the SCF. The name is the name of the functional. Used if fnal bond energy is according the the SCF functional.
Unit:: hartree

Bond energies%all

Type:: float_array
Description:: All 14 hardcoded bond energies in an array.
Unit:: hartree
Shape:: [14]

Bond energies%Becke (alt)

Type:: float
Description:: Bond energy according to the Becke (alt) functional.
Unit:: hartree

Bond energies%Becke88

Type:: float
Description:: Bond energy according to the Becke88 (exchange) functional.
Unit:: hartree

Bond energies%Becke88+LYP

Type:: float
Description:: Bond energy according to the Becke88+LYP functional.
Unit:: hartree

Bond energies%Becke88+Perdew86

Type:: float
Description:: Bond energy according to the Becke88 plus Perdew86 (XC) functional.
Unit:: hartree

Bond energies%EV93x+PW91c

Type:: float
Description:: Bond energy according to the EV93x+PW91c functional.
Unit:: hartree

Bond energies%final bond energy

Type:: float
Description:: Bond energy according to the functional used during the SCF.
Unit:: hartree

Bond energies%LDA

Type:: float
Description:: Bond energy according to the LDA functional.
Unit:: hartree

Bond energies%PBE

Type:: float
Description:: Bond energy according to the PBE functional.
Unit:: hartree

Bond energies%PBESOL

Type:: float
Description:: Bond energy according to the PBESOL functional.
Unit:: hartree

Bond energies%Perdew-Wang (91) X

Type:: float
Description:: Bond energy according to the Perdew-Wang (91) (exchange) functional.
Unit:: hartree

Bond energies%Perdew-Wang (91) X+C

Type:: float
Description:: Bond energy according to the Perdew-Wang (91) X+C functional.
Unit:: hartree

Bond energies%PW86x+Perdew86c

Type:: float
Description:: Bond energy according to the PW86x+Perdew86c functional.
Unit:: hartree

Bond energies%RGE2

Type:: float
Description:: Bond energy according to the RGE2 functional.
Unit:: hartree

Bond energies%RPBE

Type:: float
Description:: Bond energy according to the RPBE functional.
Unit:: hartree

Bond energies%SELF-CONSISTENT

Type:: float
Description:: Bond energy according to the functional used during the SCF, in case that it is different from the final bond energy.
Unit:: hartree

Bond energies (meta) GGAs

Section content: XC energy terms according to some hardcoded list of functionals.

Bond energies (meta) GGAs%BLYP

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%BOP

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%BP

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%FT97

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%HCTH/120

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%HCTH/147

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%HCTH/407

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%HCTH/93

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%KCIS-modified

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%KCIS-original

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%KT1

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%KT2

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%LAK

Type:: float
Description:: ?

Bond energies (meta) GGAs%LAKc

Type:: float
Description:: ?

Bond energies (meta) GGAs%LAKx

Type:: float
Description:: ?

Bond energies (meta) GGAs%LDA(VWN)

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%M06-L

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%M11-L

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%mPBE

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%mPBEKCIS

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%mPW

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%MS0

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%MS1

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%MS2

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%MVS

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%MVSx

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%OLYP

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%OPBE

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%OPerdew

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%PBE

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%PBEsol

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%PKZB

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%PKZBx-KCIScor

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%PW91

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%revPBE

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%revTPSS

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%RGE2

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%RPBE

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%SCAN

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%SCANc

Type:: float
Description:: ?

Bond energies (meta) GGAs%SCANx

Type:: float
Description:: ?

Bond energies (meta) GGAs%SOGGA

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%SOGGA11

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%SSB-D

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%TASK

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%TASKCC

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%TASKCCALDA

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%TASKLDA

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%TASKSCAN

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%TASKxc

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%tau-HCTH

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%TPSS

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%VS98

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%VS98-x(xc)

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%VS98-x-only

Type:: float
Description:: .
Unit:: hartree

Bond energies (meta) GGAs%XLYP

Type:: float
Description:: .
Unit:: hartree

Bond energy terms

Section content: Bond energy terms.

Bond energy terms%Dispersion

Type:: float
Description:: Empirical dispersion contribution to the bond energy.
Unit:: hartree

Bond energy terms%Electric field

Type:: float
Description:: External electric field contribution to the bond energy.
Unit:: hartree

Bond energy terms%Electrostatic

Type:: float
Description:: Electrostatic contribution to the bond energy. This is about bringing together the spherical atoms at their positions in the system. The deformation density is not in this term.
Unit:: hartree

Bond energy terms%Hubbard Energy

Type:: float
Description:: Hubbard model contribution to the bond energy.
Unit:: hartree

Bond energy terms%Kinetic energy

Type:: float
Description:: Kinetic energy contribution to the bond energy.
Unit:: hartree

Bond energy terms%Madelung

Type:: float
Description:: Madelung contribution to the bond energy. Is only nonzero when charged atoms are used (never).
Unit:: hartree

Bond energy terms%Post SCF correlation

Type:: float
Description:: ?
Unit:: hartree

Bond energy terms%RPAxc

Type:: float
Description:: ?
Unit:: hartree

Bond energy terms%Solvation

Type:: float
Description:: Solvation model contribution to the bond energy.
Unit:: hartree

Bond energy terms%V(atomic)\*rho(def)

Type:: float
Description:: Contribution to the electrostatic interaction due to the deformation density.
Unit:: hartree

Bond energy terms%V(def)\*err

Type:: float
Description:: Fit error correction to the electrostatic interaction.
Unit:: hartree

Bond energy terms%V(def)\*rho(def)

Type:: float
Description:: Contribution to the electrostatic interaction due to the deformation density..
Unit:: hartree

Bond energy terms%XC

Type:: float
Description:: XC contribution to the bond energy.
Unit:: hartree

BZcell(primitive cell)

Section content: The Brillouin zone of the primitive cell.

BZcell(primitive cell)%boundaries

Type:: float_array
Description:: Normal vectors for the boundaries.
Shape:: [ndim, nboundaries]

BZcell(primitive cell)%distances

Type:: float_array
Description:: Distance to the boundaries.
Shape:: [nboundaries]

BZcell(primitive cell)%idVerticesPerBound

Type:: int_array
Description:: The indices of the vertices per bound.
Shape:: [nvertices, nboundaries]

BZcell(primitive cell)%latticeVectors

Type:: float_array
Description:: The lattice vectors.
Shape:: [3, :]

BZcell(primitive cell)%nboundaries

Type:: int
Description:: The nr. of boundaries for the cell.

BZcell(primitive cell)%ndim

Type:: int
Description:: The nr. of lattice vectors spanning the Wigner-Seitz cell.

BZcell(primitive cell)%numVerticesPerBound

Type:: int_array
Description:: The nr. of vertices per bound.
Shape:: [nboundaries]

BZcell(primitive cell)%nvertices

Type:: int
Description:: The nr. of vertices of the cell.

BZcell(primitive cell)%vertices

Type:: float_array
Description:: The vertices of the bounds.
Unit:: a.u.
Shape:: [ndim, nvertices]

COSMO

Section content: COSMO solvation model.

COSMO%amat

Type:: float_array
Description:: The matrix that defines the cosmo solution.
Shape:: [npUnique, npUnique]

COSMO%amatDiag

Type:: float_array
Description:: Diagonal part of the matrix that defines the cosmo solution.
Shape:: [npUnique]

COSMO%cellSurfDistances

Type:: float_array
Description:: Distance to the cosmo surface: nearest COSMO point to a cell coordinate.
Shape:: [ncell]

COSMO%fscal

Type:: float
Description:: Solvent dependent scaling factor.

COSMO%isAtomSym

Type:: int_array
Description:: Each point may belong to a maximum of noper atoms (i.e. is shared). This affects the gradients. Most points belong to one atom.
Shape:: [Nr. of operators, npSym]

COSMO%ncell

Type:: int
Description:: Number of cells.

COSMO%nequiv

Type:: int_array
Description:: Each unique point may stand for several ones.
Shape:: [npUnique]

COSMO%npSym

Type:: int
Description:: Number of symmetric points.

COSMO%npUnique

Type:: int
Description:: Number of unique symmetric points.

COSMO%Nr. of operators

Type:: int
Description:: Number of symmetry operators.

COSMO%Number of Segments

Type:: int
Description:: Number of segments that form the COSMO surface.

COSMO%pointsMap

Type:: int_array
Description:: Each point maps to another point under symmetry operations.
Shape:: [Nr. of operators, npSym]

COSMO%qSym

Type:: float_array
Description:: COSMO charges in the symmetric points.
Shape:: [npSym]

COSMO%qUnique

Type:: float_array
Description:: COSMO charges in the unique points.
Shape:: [npUnique]

COSMO%Segment Charge Density

Type:: float_array
Description:: COSMO charges divided by the segment surfaces.
Unit:: bohr
Shape:: [Number of Segments]

COSMO%Segment Coordinates

Type:: float_array
Description:: Coordinates of the segments.
Unit:: bohr
Shape:: [3, Number of Segments]

COSMO%uniqueToFullIndex

Type:: int_array
Description:: ipSym=uniqueToFullIndex(ipUnique).
Shape:: [npUnique]

COSMO%xyzaSym

Type:: float_array
Description:: Symmetric COSMO points coordinates and area, obtained by applying the operators on the original points, and removing duplicates.
Shape:: [4, npSym]

COSMO%xyzaUnique

Type:: float_array
Description:: Unique symmetric COSMO points coordinates and area.
Shape:: [4, npUnique]

DataForVoronoiGrid

Section content: ?

DataForVoronoiGrid%alfas

Type:: float_array
Description:: ?

DataForVoronoiGrid%npowx

Type:: int
Description:: ?

Dependency

Section content: ?

Dependency%minNBasOrth

Type:: int
Description:: ?

Dependency%nBasOrthPerKun

Type:: int_array
Description:: ?

DFTHalf

Section content: Information for the DFTB 1/2 method to improve the band gap. It is about adding something to the SCF potential.

DFTHalf%V_type_*

Type:: float_array
Description:: Spherical potential for an atom of a certain type (atomic number).
Unit:: a.u.
Shape:: [:]

DFTHalfPreparation

Section content: Analysis on which atom (types) contribute to the TOVB. These can be activated in a DFT 1/2 calculation.

DFTHalfPreparation%ActiveAtomNames

Type:: lchar_string_array
Description:: Names of the active atom types.

DFTHalfPreparation%ActiveAtomTypes

Type:: int_array
Description:: Which atom (types, band style) should be active in the next DFT 1/2 run?

DFTHalfPreparation%ActiveAtomTypesLValue

Type:: int_array
Description:: For the active atoms 1/2 an electron should be removed from a certain atomic orbital. Not possible to use this suggestion right now (it will be simply the HOMO of that atom).

DFTHalfPreparation%Error message

Type:: string
Description:: An error message in case something goes wrong.

DFTHalfPreparation%Success

Type:: bool
Description:: Whether the preparation step was successful.

dos

Section content: Mainly configuration options for the band DOS code.

dos%dfermi

Type:: float
Description:: Uncertainty in the Fermi energy. Depending on the occupation strategy this can be a large number, for instance if it may be arbitrarily anywhere in a gap.
Unit:: hartree

dos%efdirc

Type:: float_array
Description:: Energies used for fermi energy averaging. (only leading 1:nfdirc part is used)
Unit:: hartree
Shape:: [nfdirc]

dos%efermi

Type:: float
Description:: Fermi energy.
Unit:: hartree

dos%entropy correction

Type:: float
Description:: Entropy energy from the finite electronic temperature.
Unit:: hartree

dos%ifragdos

Type:: int_array
Description:: For each dos part the fragment number. Any atom not present in these fragments is handled …. as an atom.
Shape:: [nfragdos]

dos%nband_dosplot

Type:: int
Description:: Number of bands used for the DOS.

dos%nfdirc

Type:: int
Description:: DOS is sampled at several energies at once, and (weight) averaged over them.

dos%nfragdos

Type:: int
Description:: Number of parts to be used for the DOS analysis. Normally (nfragdos=0) the atoms are the building blocks but larger fragments can also be used, like the MOs of a molecule. The fragments may cover only a part of the whole system, the rest will be atom based.

dos%SpinDependentFermiEnergies

Type:: float_array
Description:: Fermi energy per spin component, only when nspin==2.
Unit:: hartree
Shape:: [2]

dos%T(V+C/D+C)

Type:: float_array
Description:: Trafo from the full V+C basis to the DOS basis.
Unit:: hartree
Shape:: [SystType%nbas+SystType%ncores, SystType%nbas+SystType%ncores, 2, kspace%kuniqu]

dos%T(V+C/D+C)\*\*-1

Type:: float_array
Description:: Inverse trafo from the full V+C basis to the DOS basis. Note: it appears that this variable is created but never filled out with actual data.
Unit:: hartree

dos%wfdirc

Type:: float_array
Description:: Weights used for fermi energy averaging.
Shape:: [nfdirc]

DOS

Section content: Info regarding the DOS

DOS%Atom per basis function

Type:: int_array
Description:: Atom index per basis function.

DOS%COOP per basis pair

Type:: float_array
Description:: COOP per basis pair.
Shape:: [nEnergies, nSpin, :, :]

DOS%DeltaE

Type:: float
Description:: The energy difference between sampled DOS energies. When there is no DOS at all a certain energy range can be skipped.
Unit:: hartree

DOS%DOS per basis function

Type:: float_array
Description:: DOS contributions per basis function, based on Mulliken analysis.
Shape:: [nEnergies, nSpin, :]

DOS%Energies

Type:: float_array
Description:: The energies at which the DOS is sampled.
Unit:: hartree
Shape:: [nEnergies]

DOS%Fermi Energy

Type:: float
Description:: The fermi energy.
Unit:: hartree

DOS%IntegrateDeltaE

Type:: bool
Description:: If enabled it means that the DOS is integrated over intervals of DeltaE. Sharp delta function like peaks cannot be missed this way.

DOS%L-value per basis function

Type:: int_array
Description:: quantum number l for all basis functions.

DOS%M-value per basis function

Type:: int_array
Description:: quantum number m for all basis functions.

DOS%nEnergies

Type:: int
Description:: The nr. of energies to use to sample the DOS.

DOS%nSpin

Type:: int
Description:: The number of spin components for the DOS.
Possible values:: [1, 2]

DOS%Overlap population per basis pai

Type:: float_array
Description:: ? note that the word ‘pair’ is cut of due to the finite length of the kf variables name…

DOS%Population per basis function

Type:: float_array
Description:: ?

DOS%Symmetry per basis function

Type:: int_array
Description:: ?

DOS%Total DOS

Type:: float_array
Description:: The total DOS.
Shape:: [nEnergies, nSpin]

DOS_Phonons

Section content: Phonon Density of States

DOS_Phonons%DeltaE

Type:: float
Description:: The energy difference between sampled DOS energies. When there is no DOS at all a certain energy range can be skipped.
Unit:: hartree

DOS_Phonons%Energies

Type:: float_array
Description:: The energies at which the DOS is sampled.
Unit:: hartree
Shape:: [nEnergies]

DOS_Phonons%Fermi Energy

Type:: float
Description:: The fermi energy.
Unit:: hartree

DOS_Phonons%IntegrateDeltaE

Type:: bool
Description:: If enabled it means that the DOS is integrated over intervals of DeltaE. Sharp delta function like peaks cannot be missed this way.

DOS_Phonons%nEnergies

Type:: int
Description:: The nr. of energies to use to sample the DOS.

DOS_Phonons%nSpin

Type:: int
Description:: The number of spin components for the DOS.
Possible values:: [1, 2]

DOS_Phonons%Total DOS

Type:: float_array
Description:: The total DOS.
Shape:: [nEnergies, nSpin]

EffectiveMass

Section content: In the effective mass approximation the curvature of the bands is a measure of the charge mobility. The curvature is obtained by numerical differentiation. The mass is the inverse of the curvature.

EffectiveMass%EffectiveMasses

Type:: float_array
Description:: Inverse curvatures at the extrema. Several bands may be sampled at once. The shape is [ndimk,ndimk,:,nKPoints,nspin].
Unit:: a.u.

EffectiveMass%ErrorEffectiveMasses

Type:: float_array
Description:: Estimated errors from using two different step sizes for finite difference calculations.
Unit:: a.u.

EffectiveMass%kCoordinates

Type:: float_array
Description:: The coordinates in k-space of the top of the valence band(s) or bottom of conduction band(s).
Unit:: 1/bohr
Shape:: [kspace%ndimk, nKPoints]

EffectiveMass%nKPoints

Type:: int
Description:: The number of k points for which the effective mass is calculated. These should always be extrema (minimum or maximum) of the bands.

eigensystem

Section content: Information about the eigensystem.

eigensystem%decoulpsi#

Type:: float
Description:: Coulomb energy contribution to the bond energy according to psi_0. (or psi_1, etc. for Relief terms).
Unit:: hartree

eigensystem%dekinpsi#

Type:: float
Description:: Kinetic energy contribution to the bond energy according to psi_0 (or psi_1, etc. for Relief terms).
Unit:: hartree

eigensystem%ebindpsi#

Type:: float_array
Description:: Bond energy according to psi_0 (for 14 hardcoded functionals)). In case of Relief analysis there are not only psi_0, but also psi_1, etc. corresponding to Fock matrices that are partially set to zero.
Unit:: hartree
Shape:: [14]

eigensystem%eigval

Type:: float_array
Description:: Eigenvalues for all unique k-points.
Shape:: [nband, nspin, kspace%kuniqu]

eigensystem%eMinMax

Type:: float_array
Description:: Minimum and maximum for all bands.
Shape:: [2, nband, nspin]

eigensystem%hubbardOccupations

Type:: float_array
Description:: Occupations for the hubbard model.
Shape:: [SystType%nbas, SystType%nspin]

eigensystem%isHubbardOrb

Type:: bool_array
Description:: Whether an orbital is active in the Hubbard model.
Shape:: [SystType%nbas]

eigensystem%nband

Type:: int
Description:: Number of stored bands. This is smaller than or equal to the number of valence basis functions.

eigensystem%nband_occ

Type:: int
Description:: Number of bands with non zero occupations.

eigensystem%nspin

Type:: int
Description:: Number of spin components
Possible values:: [1, 2]

eigensystem%occful

Type:: float_array
Description:: Occupation numbers for full bands in all k-points. Second component only used when nspin=2
Shape:: [kspace%kt, 2]

eigensystem%occup

Type:: float_array
Description:: Occupation numbers for the bands in all unique k-points.
Shape:: [nband_occ, nspin, kspace%kuniqu]

eigensystem%occupationPerBandAndSpin

Type:: float_array
Description:: Occupations per band and spin.
Shape:: [nband, nspin]

eigensystem%PEDAocc

Type:: float_array
Description:: Occupations to be used.

eigensystem%T(VOC/FOC3)

Type:: float_array
Description:: Transformation (real/imag) from the VOC to the final fragment basis (FOC3). Does not allow for nspin=2.
Shape:: [SystType%nbas, SystType%nbas, 2, kspace%kuniqu]

ElectrostaticEmbeddingType

Section content: Electrostatic embedding.

ElectrostaticEmbeddingType%eeAttachTo

Type:: int_array
Description:: A multipole may be attached to an atom. This influences the energy gradient.

ElectrostaticEmbeddingType%eeChargeWidth

Type:: float
Description:: If charge broadening was used for external charges, this represents the width of the charge distribution.

ElectrostaticEmbeddingType%eeEField

Type:: float_array
Description:: The external homogeneous electric field.
Unit:: hartree/(e*bohr)
Shape:: [3]

ElectrostaticEmbeddingType%eeLatticeVectors

Type:: float_array
Description:: The lattice vectors used for the external point- or multipole- charges.
Unit:: bohr
Shape:: [3, eeNLatticeVectors]

ElectrostaticEmbeddingType%eeMulti

Type:: float_array
Description:: The values of the external point- or multipole- charges.
Unit:: a.u.
Shape:: [eeNZlm, eeNMulti]

ElectrostaticEmbeddingType%eeNLatticeVectors

Type:: int
Description:: The number of lattice vectors for the external point- or multipole- charges.

ElectrostaticEmbeddingType%eeNMulti

Type:: int
Description:: The number of external point- or multipole- charges.

ElectrostaticEmbeddingType%eeNZlm

Type:: int
Description:: When external point- or multipole- charges are used, this represents the number of spherical harmonic components. E.g. if only point charges were used, eeNZlm=1 (s-component only). If point charges and dipole moments were used, eeNZlm=4 (s, px, py and pz).

ElectrostaticEmbeddingType%eeUseChargeBroadening

Type:: bool
Description:: Whether or not the external charges are point-like or broadened.

ElectrostaticEmbeddingType%eeXYZ

Type:: float_array
Description:: The position of the external point- or multipole- charges.
Unit:: bohr
Shape:: [3, eeNMulti]

Energy gradients

Section content: Various terms contributing to the energy gradients.

Energy gradients%Cosmo

Type:: float_array
Description:: COSMO solvation energy contribution to the gradients (at fixed density matrix).
Unit:: hartree/bohr
Shape:: [3, Molecule%nAtoms]

Energy gradients%Dispersion

Type:: float_array
Description:: Empirical dispersion energy contribution to the gradients (at fixed density matrix).
Unit:: hartree/bohr
Shape:: [3, Molecule%nAtoms]

Energy gradients%Electric field

Type:: float_array
Description:: External electric field contribution to the gradients (at fixed density matrix).
Unit:: hartree/bohr
Shape:: [3, Molecule%nAtoms]

Energy gradients%Electrostatic energy

Type:: float_array
Description:: Non-pair electrostatic energy contribution to the gradients (at fixed density matrix).
Unit:: hartree/bohr
Shape:: [3, Molecule%nAtoms]

Energy gradients%Kinetic energy

Type:: float_array
Description:: Kinetic energy contribution to the gradients (at fixed density matrix).
Unit:: hartree/bohr
Shape:: [3, Molecule%nAtoms]

Energy gradients%P Matrix

Type:: float_array
Description:: Density matrix contribution to the gradients (pulay term).
Unit:: hartree/bohr
Shape:: [3, Molecule%nAtoms]

Energy gradients%Pair interactions

Type:: float_array
Description:: Electrostatic pair energy contribution to the gradients. Follows from purely spherical pair contributions.
Unit:: hartree/bohr
Shape:: [3, Molecule%nAtoms]

Energy gradients%Total

Type:: float_array
Description:: Total energy gradients.
Unit:: hartree/bohr
Shape:: [3, Molecule%nAtoms]

Energy gradients%XC energy

Type:: float_array
Description:: XC energy contribution to the gradients (at fixed density matrix).
Unit:: hartree/bohr
Shape:: [3, Molecule%nAtoms]

Energy stress tensor

Section content: The stress tensor is the energy derivative with respect to strains, divided by the volume. They can and are obtained from energy derivatives along symmetric strain modes.

Energy stress tensor%a1LatticeStrains

Type:: float_array
Description:: Totally symmetric strains.
Unit:: bohr
Shape:: [Molecule%nLatticeVectors, Molecule%nLatticeVectors, nA1LatticeStrains]

Energy stress tensor%at def

Type:: float_array
Description:: At-def energy contribution to the stress tensor.
Unit:: a.u.
Shape:: [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

Energy stress tensor%at def(modeSD)

Type:: float_array
Description:: At-def contribution to the symmetric strain mode derivatives.
Unit:: a.u.
Shape:: [nA1LatticeStrains]

Energy stress tensor%def def

Type:: float_array
Description:: Def def (electrostatic) energy contribution to the stress tensor.
Unit:: a.u.
Shape:: [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

Energy stress tensor%def def(modeSD)

Type:: float_array
Description:: Def-def contribution to the symmetric strain mode derivatives.
Unit:: a.u.
Shape:: [nA1LatticeStrains]

Energy stress tensor%Dispersion

Type:: float_array
Description:: Empirical dispersion energy contribution to the stress tensor.
Unit:: a.u.
Shape:: [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

Energy stress tensor%Dispersion(modeSD)

Type:: float_array
Description:: Empirical dispersion contribution to the symmetric strain mode derivatives.
Unit:: a.u.
Shape:: [nA1LatticeStrains]

Energy stress tensor%Electrostatic

Type:: float_array
Description:: Electrostatic energy contribution to the stress tensor.
Unit:: a.u.
Shape:: [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

Energy stress tensor%Electrostatic pair

Type:: float_array
Description:: Electrostatic pair energy contribution to the stress tensor.
Unit:: a.u.
Shape:: [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

Energy stress tensor%Electrostatic pair(modeSD)

Type:: float_array
Description:: Electrostatic pair contribution to the symmetric strain mode derivatives.
Unit:: a.u.
Shape:: [nA1LatticeStrains]

Energy stress tensor%Electrostatic(modeSD)

Type:: float_array
Description:: Electrostatic contribution to the symmetric strain mode derivatives.
Unit:: a.u.
Shape:: [nA1LatticeStrains]

Energy stress tensor%Kinetic

Type:: float_array
Description:: Kinetic energy contribution to the stress tensor.
Unit:: a.u.
Shape:: [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

Energy stress tensor%Kinetic(modeSD)

Type:: float_array
Description:: Kinetic energy contribution to the mode derivative.
Unit:: a.u.
Shape:: [nA1LatticeStrains]

Energy stress tensor%nA1LatticeStrains

Type:: int
Description:: Number of symmetric displacements (modes).

Energy stress tensor%P Mat

Type:: float_array
Description:: Density matrix contribution to the stress tensor.
Unit:: a.u.
Shape:: [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

Energy stress tensor%P Mat(modeSD)

Type:: float_array
Description:: Density matrix contribution to the symmetric strain mode derivatives.
Unit:: a.u.
Shape:: [nA1LatticeStrains]

Energy stress tensor%Stress Tensor

Type:: float_array
Description:: Stress tensor, dE/de per volume/surface/distance (3D/2D/1D).
Unit:: a.u.
Shape:: [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

Energy stress tensor%Total

Type:: float_array
Description:: Stress tensor.
Unit:: a.u.
Shape:: [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

Energy stress tensor%Total(modeSD)

Type:: float_array
Description:: Symmetric strain mode derivatives.
Unit:: a.u.
Shape:: [nA1LatticeStrains]

Energy stress tensor%XC

Type:: float_array
Description:: XC energy contribution to the stress tensor.
Unit:: a.u.
Shape:: [Molecule%nLatticeVectors, Molecule%nLatticeVectors]

Energy stress tensor%XC(modeSD)

Type:: float_array
Description:: XC contribution to the symmetric strain mode derivatives.
Unit:: a.u.
Shape:: [nA1LatticeStrains]

Energy terms

Section content: Various terms contributing to the energy.

Energy terms%ecor(atoms)

Type:: float_array
Description:: Exchange plus correlation (atomic correction )terms for the sum of spherical atoms. These are hardcoded total XC functionals such as Becke88X+PW91C.
Unit:: hartree
Shape:: [14]

Energy terms%ekin(atoms)

Type:: float
Description:: Kinetic (valence) energy for the sum of spherical atoms.
Unit:: hartree

Energy terms%elstt

Type:: float
Description:: Electrostatic interaction energy between the spherical atoms.
Unit:: hartree

Energy terms%emadel

Type:: float
Description:: Madelung energy in case charged spherical atoms are used (by default never).
Unit:: hartree

Energy terms%etot(atoms)

Type:: float_array
Description:: Total energy for the sum of spherical atoms for some hardcoded functionals.
Unit:: hartree
Shape:: [14]

Energy terms%excterms(atoms)

Type:: float_array
Description:: Exchange and correlation terms for the sum of spherical atoms. A term is like Becke88X.
Unit:: hartree
Shape:: [20]

Energy terms%qsett

Type:: float_array
Description:: Total charge (number of electrons) per atom set.
Shape:: [geometry%natstt]

Energy terms%qsetv

Type:: float_array
Description:: Valence charge (number of electrons) per atom set.
Shape:: [geometry%natstt]

FermiSurface

Section content: ?

FermiSurface%nDimK

Type:: int
Description:: ?

FermiSurface%nSimplices

Type:: int
Description:: ?

FermiSurface%nSpin

Type:: int
Description:: ?

FermiSurface%nVertices

Type:: int
Description:: ?

FermiSurface%nVerticesPerSimplex

Type:: int
Description:: ?

FermiSurface%VerticesCoords

Type:: float_array
Description:: ?

FermiSurface%VerticesIds

Type:: int_array
Description:: ?

fit

Section content: Information for density fitting by STO functions.

fit%fit coefficients

Type:: float_array
Description:: The deformation density is approximated by these fit coefficients. rho(x) = sum_i c_i f_i(x). There are nspinr+1 components. First one is the sum and the last two the separate spin components. Finally nspinr=max(nspin,nspino).
Shape:: [nsymft, :]

fit%ifitpat

Type:: int_array
Description:: If you specify the atom number $i$, as on input, and the fit function on that atom $j$, the number of the fit function is { t ifitpat(j,i)}.
Shape:: [SystType%nfitt, Molecule%nAtoms]

fit%ifitpati

Type:: int_array
Description:: If you know the fit function $k$, it was function { t ifitpati(2,$k$)} on atom { t ifitpati(1,$k$)}.
Shape:: [2, SystType%nfitt]

fit%ilmfit

Type:: int_array
Description:: Atom index (internal order), l-value, and m-value for all fit functions.
Shape:: [3, SystType%nfitt]

fit%ilsymfit

Type:: int_array
Description:: The atoms set, ilsymft(1,:), and the l value, ilsymft(2,:), for all symmetric functions.
Shape:: [2, nsymft]

fit%lambda

Type:: float_array
Description:: Lagrange multiplier needed to enforce charge neutrality.

fit%method

Type:: int
Description:: Switch for the method to be used. 0: automatic, 1: inverse, 2: conj-grad, 3: divide-and fit.
Possible values:: [0, 1, 2, 3]

fit%nforth

Type:: int
Description:: Number of fit functions after orthonormalization.

fit%nsymft

Type:: int
Description:: Number of symmetric fit function combinations.

fit%orthonormal_fit

Type:: bool
Description:: The fit basis may be transformed to an orthonormal set.

fit%projFitRhoDef

Type:: float_array
Description:: Projection of the deformation density on the fit functions.
Shape:: [nsymft]

fit%qfit

Type:: float_array
Description:: Charge (integrals) of the fit functions. Only non-zero for s-functions.
Shape:: [nsymft]

fragment

Section content: A system can be built up from fragments, allowing an energy decomposition. The bonding energy will be with respect to the fragments.

fragment%deltaShift(standard)

Type:: float_array
Description:: How the atoms were (lattice) shifted to match the positions in the fragments.
Unit:: bohr
Shape:: [3, Molecule%nAtoms]

fragment%filenames

Type:: lchar_string_array
Description:: Fragment kf files.
Shape:: [nfrag]

fragment%FragOcc#

Type:: float_array
Description:: Occupations for a fragment in the final basis.
Shape:: [SystType%nbas, SystType%nspin]

fragment%ifrgat

Type:: int_array
Description:: The atom mapping from fragment to atoms in the final system.
Shape:: [Molecule%nAtoms, nfrag]

fragment%kequif

Type:: int_array
Description:: How k points in the final system map to k points of the fragments.
Shape:: [kspace%kuniqu, nfrag]

fragment%lShift

Type:: bool
Description:: Whether some atoms needed shifting, affecting the Bloch phase factor. Only relevant when the number of k-points is larger than one.

fragment%nfrag

Type:: int
Description:: Number of fragments.

fragment%nfragocc

Type:: int_array
Description:: Energy ordered orbitals may be divided into three parts 1: occupied, 2: virtual, 3: sea (very high lying orbitals). Normally the sea is empty.
Shape:: [3, nfrag, SystType%nspin, kspace%kuniqu]

FuzzyUnitCell

Section content: Becke-style unit cell partition function.

FuzzyUnitCell%CoordsFuzzyAtoms

Type:: float_array
Description:: Coordinates of the atoms inside the region where the fuzzy unit cell is not zero.
Shape:: [3, nFuzzyAtoms]

FuzzyUnitCell%nCells

Type:: int
Description:: Number of cells needed for a fuzzy cell summation.

FuzzyUnitCell%nFuzzyAtoms

Type:: int
Description:: Number of atoms inside the region where the fuzzy unit cell is not zero.

FuzzyUnitCell%PartitionFunctionOnAtoms

Type:: float_array
Description:: Value of the partition function at the atomic positions.
Shape:: [nFuzzyAtoms]

FuzzyUnitCell%qFuzzyAtoms

Type:: float_array
Description:: Nuclear charges (atom number) of the atoms inside the region where the fuzzy unit cell is not zero.
Shape:: [nFuzzyAtoms]

FuzzyUnitCell%UnitCellAtomIndex

Type:: int_array
Description:: Cell index for all the fuzzy atoms.
Shape:: [nFuzzyAtoms]

FuzzyUnitCell%xyzCells

Type:: float_array
Description:: Coordinates of the cells needed for the fuzzy cell summation.
Shape:: [3, nCells]

General

Section content: General information about the BAND calculation.

General%account

Type:: string
Description:: Name of the account from the license

General%engine input

Type:: string
Description:: The text input of the engine.

General%engine messages

Type:: string
Description:: Message from the engine. In case the engine fails to solves, this may contains extra information on why.

General%file-ident

Type:: string
Description:: The file type identifier, e.g. RKF, RUNKF, TAPE21…

General%jobid

Type:: int
Description:: Unique identifier for the job.

General%program

Type:: string
Description:: The name of the program/engine that generated this kf file.

General%release

Type:: string
Description:: The version of the program that generated this kf file (including svn revision number and date).

General%termination status

Type:: string
Description:: The termination status. Possible values: ‘NORMAL TERMINATION’, ‘NORMAL TERMINATION with warnings’, ‘NORMAL TERMINATION with errors’, ‘ERROR’, ‘IN PROGRESS’.

General%title

Type:: string
Description:: Title of the calculation.

General%uid

Type:: string
Description:: SCM User ID

General%version

Type:: int
Description:: Version number?

geometry

Section content: Information on the geometry.

geometry%Atom map new order

Type:: int_array
Description:: From input to internal: internalAtomIndex = array(inputAtomIndex).
Shape:: [natomt]

geometry%Atom map old order

Type:: int_array
Description:: From internal to input: inputAtomIndex = array(internalAtomIndex).
Shape:: [natomt]

geometry%atomTypeString

Type:: lchar_string_array
Description:: ?.
Shape:: [Molecule%nAtoms]

geometry%distances(atom sets)

Type:: float_array
Description:: Half matrix containing distances between atom sets.

geometry%input_lattice

Type:: float_array
Description:: The lattice vectors (if any) as specified on input.
Unit:: bohr
Shape:: [3, 3]

geometry%input_xyzatm

Type:: float_array
Description:: The coordinates of the atoms as specified on input.
Unit:: bohr
Shape:: [3, natomt]

geometry%itypat

Type:: int_array
Description:: The type in the range [1:ntyp] for all atoms.
Shape:: [natomt]

geometry%mdim

Type:: int
Description:: Dimension of the molecule, i.e. 1 for something linear, 2 for a flat one.

geometry%natom

Type:: int_array
Description:: For each set the number of atoms.
Shape:: [natstt]

geometry%natomt

Type:: int
Description:: Number of atoms.

geometry%natst

Type:: int_array
Description:: Number of atom sets for all types.
Shape:: [ntyp]

geometry%natstt

Type:: int
Description:: Number of atom sets. A set consists of symmetry equivalent atoms.

geometry%ntyp

Type:: int
Description:: Number of types, i.e. atoms with a different basis set, or accuracy setting (or different region).

geometry%Number of selected atoms

Type:: int
Description:: Number of selected atoms.

geometry%qatm

Type:: float_array
Description:: Charge of the nuclei (almost always the atomic number).
Shape:: [ntyp]

geometry%qelec

Type:: float
Description:: The number of valence electrons (not including a nett charge of the system).

geometry%qset

Type:: float_array
Description:: Valence charge per atom set.
Shape:: [natstt]

geometry%removeZSymmetry

Type:: bool
Description:: Remove z symmetry from the symmetry operator set.

geometry%Selected atoms (input order)

Type:: int_array
Description:: List of selected atoms.
Shape:: [Number of selected atoms]

geometry%standard_lattice

Type:: float_array
Description:: The lattice vectors (if any) in the standard frame.
Unit:: bohr
Shape:: [3, 3]

geometry%standard_xyzatm

Type:: float_array
Description:: The coordinates of the atoms after transforming to the standard frame.
Unit:: bohr
Shape:: [3, natomt]

geometry%xyzatm(atoms_in_new_order)

Type:: float_array
Description:: The coordinates of the atoms in the internal order.
Unit:: bohr
Shape:: [3, natomt]

GeomType

Section content: Geometry related info.

GeomType%avec

Type:: float_array
Description:: The lattice stored as a 3xnLatticeVectors matrix. Only the ndimk,ndimk part has meaning.
Unit:: bohr
Shape:: [kspace%ndim, kspace%ndim]

GeomType%bvec

Type:: float_array
Description:: The inverse lattice stored as a 3x3 matrix. Only the ndimk,ndimk part has meaning.
Unit:: 1/bohr
Shape:: [kspace%ndim, kspace%ndim]

GeomType%natomt

Type:: int
Description:: Number of atoms. (Same as geometry%natomt)

GeomType%natstt

Type:: int
Description:: Number of atom sets. A set consists of symmetry equivalent atoms. (Same as geometry%natstt)

GeomType%ndim

Type:: int
Description:: Number of dimensions for the molecule. Water is flat and has two dimensions.

GeomType%ndimk

Type:: int
Description:: Number of dimensions for k-space integration. Normally this is the number of lattice vectors.

GeomType%noper

Type:: int
Description:: Number of symmetry operators (real space). (Same as Symmetry%Nr. of operators)

GeomType%noperk

Type:: int
Description:: Number of symmetry operators (reciprocal space). (Same as Symmetry Nr. of operators (k-space))

GeomType%ntyp

Type:: int
Description:: Number of types, i.e. atoms with a different basis set, or accuracy setting (or different region). (Same as geometry%ntyp)

GeomType%Serializer::type

Type:: string_fixed_length
Description:: Information for the Serializer code.

GeomType%stdrot

Type:: float_array
Description:: Rotation to the standard frame. The point group part (P) of x_standard = P x_input + t.
Shape:: [3, 3]

GeomType%stdvec

Type:: float_array
Description:: Translation to the standard frame. The translation part (t) of x_standard = P x_input + t.
Shape:: [3]

GGA bond terms (c)

Section content: XC energy terms according to some hardcoded list of functionals (correlation part).

GGA bond terms (c)%BLYP

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%BOP

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%BP

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%FT97

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%HCTH/120

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%HCTH/147

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%HCTH/407

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%HCTH/93

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%KCIS-modified

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%KCIS-original

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%KT1

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%KT2

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%LAK

Type:: float
Description:: ?

GGA bond terms (c)%LAKc

Type:: float
Description:: ?

GGA bond terms (c)%LAKx

Type:: float
Description:: ?

GGA bond terms (c)%LDA(VWN)

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%M06-L

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%M11-L

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%mPBE

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%mPBEKCIS

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%mPW

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%MS0

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%MS1

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%MS2

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%MVS

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%MVSx

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%OLYP

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%OPBE

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%OPerdew

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%PBE

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%PBEsol

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%PKZB

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%PKZBx-KCIScor

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%PW91

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%revPBE

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%revTPSS

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%RGE2

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%RPBE

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%SCAN

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%SCANc

Type:: float
Description:: ?

GGA bond terms (c)%SCANx

Type:: float
Description:: ?

GGA bond terms (c)%SOGGA

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%SOGGA11

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%SSB-D

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%TASK

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%TASKCC

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%TASKCCALDA

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%TASKLDA

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%TASKSCAN

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%TASKxc

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%tau-HCTH

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%TPSS

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%VS98

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%VS98-x(xc)

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%VS98-x-only

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (c)%XLYP

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)

Section content: XC energy terms according to some hardcoded list of functionals (exchange part).

GGA bond terms (x)%BLYP

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%BOP

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%BP

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%FT97

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%HCTH/120

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%HCTH/147

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%HCTH/407

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%HCTH/93

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%KCIS-modified

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%KCIS-original

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%KT1

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%KT2

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%LAK

Type:: float
Description:: ?

GGA bond terms (x)%LAKc

Type:: float
Description:: ?

GGA bond terms (x)%LAKx

Type:: float
Description:: ?

GGA bond terms (x)%LDA(VWN)

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%M06-L

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%M11-L

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%mPBE

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%mPBEKCIS

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%mPW

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%MS0

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%MS1

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%MS2

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%MVS

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%MVSx

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%OLYP

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%OPBE

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%OPerdew

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%PBE

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%PBEsol

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%PKZB

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%PKZBx-KCIScor

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%PW91

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%revPBE

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%revTPSS

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%RGE2

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%RPBE

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%SCAN

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%SCANc

Type:: float
Description:: ?

GGA bond terms (x)%SCANx

Type:: float
Description:: ?

GGA bond terms (x)%SOGGA

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%SOGGA11

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%SSB-D

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%TASK

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%TASKCC

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%TASKCCALDA

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%TASKLDA

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%TASKSCAN

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%TASKxc

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%tau-HCTH

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%TPSS

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%VS98

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%VS98-x(xc)

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%VS98-x-only

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (x)%XLYP

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)

Section content: XC energies according to some hardcoded list of functionals.

GGA bond terms (xc)%BLYP

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%BOP

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%BP

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%FT97

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%HCTH/120

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%HCTH/147

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%HCTH/407

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%HCTH/93

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%KCIS-modified

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%KCIS-original

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%KT1

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%KT2

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%LAK

Type:: float
Description:: ?

GGA bond terms (xc)%LAKc

Type:: float
Description:: ?

GGA bond terms (xc)%LAKx

Type:: float
Description:: ?

GGA bond terms (xc)%LDA(VWN)

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%M06-L

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%M11-L

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%mPBE

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%mPBEKCIS

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%mPW

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%MS0

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%MS1

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%MS2

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%MVS

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%MVSx

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%OLYP

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%OPBE

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%OPerdew

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%PBE

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%PBEsol

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%PKZB

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%PKZBx-KCIScor

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%PW91

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%revPBE

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%revTPSS

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%RGE2

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%RPBE

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%SCAN

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%SCANc

Type:: float
Description:: ?

GGA bond terms (xc)%SCANx

Type:: float
Description:: ?

GGA bond terms (xc)%SOGGA

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%SOGGA11

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%SSB-D

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%TASK

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%TASKCC

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%TASKCCALDA

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%TASKLDA

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%TASKSCAN

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%TASKxc

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%tau-HCTH

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%TPSS

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%VS98

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%VS98-x(xc)

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%VS98-x-only

Type:: float
Description:: .
Unit:: hartree

GGA bond terms (xc)%XLYP

Type:: float
Description:: .
Unit:: hartree

green

Section content: ?

green%NOld

Type:: float
Description:: ?

green%pmatim

Type:: float_array
Description:: Imaginary part of the density matrix.
Shape:: [SystType%nbas, SystType%nbas]

green%pmatre

Type:: float_array
Description:: Real part of the density matrix.
Shape:: [SystType%nbas, SystType%nbas]

green%shift_add

Type:: float
Description:: Shift added to the potential.

GW

Section content: ?

GW%freqGrid

Type:: float_array
Description:: ?

GW%G0W0_QP_hole_ener

Type:: float_array
Description:: ?

GW%G0W0_QP_hole_ener_dif

Type:: float_array
Description:: ?

GW%G0W0_QP_hole_ener_sp_A

Type:: float_array
Description:: ?

GW%G0W0_QP_hole_ener_sp_A_dif

Type:: float_array
Description:: ?

GW%G0W0_QP_hole_ener_sp_B

Type:: float_array
Description:: ?

GW%G0W0_QP_hole_ener_sp_B_dif

Type:: float_array
Description:: ?

GW%G0W0_QP_hole_energies

Type:: float
Description:: ?

GW%G0W0_QP_hole_energies_diff

Type:: float
Description:: ?

GW%G0W0_QP_part_ener

Type:: float_array
Description:: ?

GW%G0W0_QP_part_ener_dif

Type:: float_array
Description:: ?

GW%G0W0_QP_part_ener_sp_A

Type:: float_array
Description:: ?

GW%G0W0_QP_part_ener_sp_A_dif

Type:: float_array
Description:: ?

GW%G0W0_QP_part_ener_sp_B

Type:: float_array
Description:: ?

GW%G0W0_QP_part_ener_sp_B_dif

Type:: float_array
Description:: ?

GW%G0W0_QP_particle_energies

Type:: float
Description:: ?

GW%G0W0_QP_particle_energies_diff

Type:: float
Description:: ?

GW%G3W2

Type:: float_array
Description:: ?

GW%G3Wp2

Type:: float_array
Description:: ?

GW%GLRatio

Type:: float_array
Description:: ?

GW%nBas

Type:: int_array
Description:: ?

GW%nFit

Type:: int
Description:: ?

GW%nFreq

Type:: int
Description:: ?

GW%nFreqTotal

Type:: int
Description:: ?

GW%nInnerLoopIterations

Type:: int
Description:: ?

GW%nInnerLoopIterationsTotal

Type:: int
Description:: ?

GW%nIterations

Type:: int
Description:: ?

GW%normV

Type:: float
Description:: ?

GW%normW0

Type:: float
Description:: ?

GW%nremov

Type:: int
Description:: ?

GW%nStates

Type:: int
Description:: ?

GW%nTime

Type:: int
Description:: ?

GW%nTimeTotal

Type:: int
Description:: ?

GW%QPocc

Type:: float_array
Description:: ?

GW%QPocc_A

Type:: float_array
Description:: ?

GW%QPocc_B

Type:: float_array
Description:: ?

GW%QPun

Type:: float_array
Description:: ?

GW%QPun_A

Type:: float_array
Description:: ?

GW%QPun_B

Type:: float_array
Description:: ?

GW%SCGW_QP_hole_ener

Type:: float_array
Description:: ?

GW%SCGW_QP_hole_ener_dif

Type:: float_array
Description:: ?

GW%SCGW_QP_hole_energies

Type:: float_array
Description:: ?

GW%SCGW_QP_hole_energies_diff

Type:: float_array
Description:: ?

GW%SCGW_QP_part_ener

Type:: float_array
Description:: ?

GW%SCGW_QP_part_ener_dif

Type:: float_array
Description:: ?

GW%SCGW_QP_particle_energies

Type:: float_array
Description:: ?

GW%SCGW_QP_particle_energies_diff

Type:: float_array
Description:: ?

GW%SOSEX

Type:: float_array
Description:: ?

GW%SOSEX2

Type:: float_array
Description:: ?

GW%spectral_*

Type:: float_array
Description:: ?

GW%SSOXcorrection

Type:: float_array
Description:: ?

GW%SSOXgreater

Type:: float_array
Description:: ?

GW%SSOXlesser

Type:: float_array
Description:: ?

HartreeFock

Section content: Section for hybrid functionals.

HartreeFock%EnergyContribution

Type:: float
Description:: Energy contribution from the HF part.
Unit:: hartree

HFExchangeEval

Section content: Partial information about the (periodic) RIHartreeFock method to be used for analysis, and not relevant to band itself. The content has a different purpose than the section with the same name on the file RIHartreeFock

HFExchangeEval%InteractingAtoms

Type:: bool_array
Description:: Which atoms do interact
Shape:: [Molecule%nAtoms, Molecule%nAtoms, nCells]

HFExchangeEval%nCells

Type:: int
Description:: Number of cells.

HFExchangeEval%nCellsForP

Type:: int
Description:: Number of cells used for the density matrix P(R). The denstiy matrix P(R) has artificial lattice copies, and these should not be used.

K-Matrices

Section content: Storage of matrices depending on k

K-Matrices%Data(#{matrix})

Type:: float_array
Description:: Contents of the matrix. The outer loop is over unique k-points, followed by the real part of the matrix, and if complex, followd by the imaginary part.

K-Matrices%Dimensions(#{matrix})

Type:: int_array
Description:: Dimensions of the matrix for each k-point.

K-Matrices%DimensionsX(#{matrix})

Type:: int_array
Description:: Maximum dimensions of the matrix. Sometimes dimensions can be smaller than the allocated space (for instance when not all eigenvectors are stored). Same length as Dimensions.

K-Matrices%IsKunComplex

Type:: bool_array
Description:: Are matrices real or complex per unique k-point.
Shape:: [kspace%kuniqu]

K-Matrices%Name(#{matrix})

Type:: string_fixed_length
Description:: Name of the matrix.

K-Matrices%nMatrices

Type:: int
Description:: Number of matrices stored in this section.

K-Matrices%ReadCount(#{matrix})

Type:: int
Description:: Number of times that the matrix has been read.

K-Matrices%StorageMode

Type:: int
Description:: Information may be distributed over nodes. 1) fully distributed, 2) Intra node distributed, 3) Master-only 4) Not distributed. For serial calculations this is all the same.

K-Matrices:AlwaysComplex

Section content: Storage of matrices depending on k. This section is for those matrices that are always stored as complex.

K-Matrices:AlwaysComplex%Data(#{matrix})

Type:: float_array
Description:: Contents of the matrix. The outer loop is over unique k-points, followed by the real part of the matrix, and if complex, followd by the imaginary part.

K-Matrices:AlwaysComplex%Dimensions(#{matrix})

Type:: int_array
Description:: Dimensions of the matrix for each k-point.

K-Matrices:AlwaysComplex%DimensionsX(#{matrix})

Type:: int_array
Description:: Maximum dimensions of the matrix. Sometimes dimensions can be smaller than the allocated space (for instance when not all eigenvectors are stored). Same length as Dimensions.

K-Matrices:AlwaysComplex%IsKunComplex

Type:: bool_array
Description:: Are matrices real or complex per unique k-point.
Shape:: [kspace%kuniqu]

K-Matrices:AlwaysComplex%Name(#{matrix})

Type:: string_fixed_length
Description:: Name of the matrix.

K-Matrices:AlwaysComplex%nMatrices

Type:: int
Description:: Number of matrices stored in this section.

K-Matrices:AlwaysComplex%ReadCount(#{matrix})

Type:: int
Description:: Number of times that the matrix has been read.

K-Matrices:AlwaysComplex%StorageMode

Type:: int
Description:: Information may be distributed over nodes. 1) fully distributed, 2) Intra node distributed, 3) Master-only 4) Not distributed. For serial calculations this is all the same.

KFDefinitions

Section content: The definitions of the data on this file

KFDefinitions%json

Type:: string
Description:: The definitions of the data on this file in json.

KPointsConfig

Section content: Configuration information for the k-space integration points. This is all about splitting the space into simplices.

KPointsConfig%commentString

Type:: string_fixed_length
Description:: Description on how the grid was generated.

KPointsConfig%interpolation

Type:: int
Description:: How to interpolate the bands over the simplices. 1) linear method, 2) quadratic method.

KPointsConfig%method

Type:: int
Description:: Method used to divide space into simplices 1) symmetric method, 2) grid. The k-space integration method is the same.

KPointsConfig%ndimk

Type:: int
Description:: Dimension of reciprocal space.

KPointsConfig%parameters

Type:: int_array
Description:: For the symmetric method parameters(1) will be the accuracy parameter. For the regular method the parameters are per lattice vector.
Shape:: [3]

KPointsConfig%splitCubeInSix

Type:: bool
Description:: We want to split a cube in tetrahedra. The minimal number needed is five. With six it looks more symmetrical.

KPointsConfig%splitLongest

Type:: bool
Description:: Sometimes a tetrahedron needs to be split, and there is some arbitrariness in how to do that. With this option the longest edge will be used.

KPointsConfig%splitPermutation

Type:: int_array
Description:: There is some arbitrariness when splitting a volume. Also the order of the splitting has some effect.

KPointsConfig%symSampling

Type:: bool
Description:: Map out points from Irr. BZ of the pure lattice (neglecting atoms).

kspace

Section content: Info regarding the k-space integration…

kspace%avec

Type:: float_array
Description:: The lattice stored as a 3xnLatticeVectors matrix. Only the ndimk,ndimk part has meaning.
Unit:: bohr
Shape:: [3, :]

kspace%bvec

Type:: float_array
Description:: The inverse lattice stored as a 3x3 matrix. Only the ndimk,ndimk part has meaning.
Unit:: 1/bohr
Shape:: [ndim, ndim]

kspace%bzvol

Type:: float
Description:: The volume of the BZ zone. In 2D it is the surface and in 1D it is the length. The unit is bohr raised to the power ndim.

kspace%iDimkEffective

Type:: int_array
Description:: Which latttice vectors are really used for the k-space integration.
Shape:: [nDimkEffective]

kspace%isKunComplex

Type:: bool_array
Description:: Whether or not the Hamiltonian matrix is complex for a unique k-point.
Shape:: [kuniqu]

kspace%kequiv

Type:: int_array
Description:: When kequiv(i)=i the k-point is unique.
Shape:: [kt]

kspace%kequn

Type:: int_array
Description:: When looping over all k-points, the unique index is kun=kequn(k).
Shape:: [kt]

kspace%kinteg

Type:: int
Description:: In case a symmetric grid is used this is the parameter used to create it.

kspace%klbl

Type:: lchar_string_array
Description:: labels describing the k-points
Shape:: [kt]

kspace%klblun

Type:: lchar_string_array
Description:: labels describing the unique k-points
Shape:: [kuniqu]

kspace%klnear

Type:: bool
Description:: Whether or not linear k-space integration is used (symmetric method with even kinteg).

kspace%ksimpl

Type:: int_array
Description:: Index array defining the simplices, referring to the xyzpt array.
Shape:: [nvertk, nsimpl]

kspace%kt

Type:: int
Description:: The total number of k-points used by the k-space to sample the unique wedge of the Brillouin zone.

kspace%ktBoltz

Type:: float
Description:: band only?.

kspace%kuniqu

Type:: int
Description:: The number of symmetry unique k-points where an explicit diagonalization is needed. Smaller or equal to kt.

kspace%ndim

Type:: int
Description:: The nr. of lattice vectors.

kspace%ndimk

Type:: int
Description:: The nr. of dimensions used in the k-space integration.

kspace%nDimkEffective

Type:: int
Description:: Normally ndimk is equal to the number of lattice vectors. For very large lattice vectors the k-space dispersion is ignored, leading to a lower dimensional band structure.

kspace%noperk

Type:: int
Description:: The nr. of operators in k-space. band only?

kspace%nsimpl

Type:: int
Description:: The number of simplices constructed from the k-points to span the IBZ.

kspace%numBoltz

Type:: int
Description:: Number of energies to sample around the fermi energy. band only?

kspace%numEquivSimplices

Type:: int_array
Description:: Simplices may be equivalent due to symmetry operations..
Shape:: [nsimpl]

kspace%nvertk

Type:: int
Description:: The number of vertices that each simplex has.

kspace%operk

Type:: float_array
Description:: Symmetry operators in k-space. band only?
Unit:: bohr
Shape:: [ndim, ndim, noperk]

kspace%xyzpt

Type:: float_array
Description:: The coordinates of the k-points.
Unit:: 1/bohr
Shape:: [ndimk, kt]

kspace(primitive cell)

Section content: should not be here!!!

kspace(primitive cell)%avec

Type:: float_array
Description:: The lattice stored as a 3xnLatticeVectors matrix. Only the ndimk,ndimk part has meaning.
Unit:: bohr
Shape:: [3, :]

kspace(primitive cell)%bvec

Type:: float_array
Description:: The inverse lattice stored as a 3x3 matrix. Only the ndimk,ndimk part has meaning.
Unit:: 1/bohr
Shape:: [ndim, ndim]

kspace(primitive cell)%kt

Type:: int
Description:: The total number of k-points used by the k-space to sample the unique wedge of the Brillouin zone.

kspace(primitive cell)%kuniqu

Type:: int
Description:: The number of symmetry unique k-points where an explicit diagonalization is needed. Smaller or equal to kt.

kspace(primitive cell)%ndim

Type:: int
Description:: The nr. of lattice vectors.

kspace(primitive cell)%ndimk

Type:: int
Description:: The nr. of dimensions used in the k-space integration.

kspace(primitive cell)%xyzpt

Type:: float_array
Description:: The coordinates of the k-points.
Unit:: 1/bohr
Shape:: [ndimk, kt]

Low Frequency Correction

Section content: Configuration for the Head-Gordon Dampener-powered Free Rotor Interpolation.

Low Frequency Correction%Alpha

Type:: float
Description:: Exponent term for the Head-Gordon dampener.

Low Frequency Correction%Frequency

Type:: float
Description:: Frequency around which interpolation happens, in 1/cm.

Low Frequency Correction%Moment of Inertia

Type:: float
Description:: Used to make sure frequencies of less than ca. 1 1/cm don’t overestimate entropy, in kg m^2.

Magnetic properties

Section content: When applying a finite magnetic field.

Magnetic properties%BField

Type:: float_array
Description:: Applied b field.
Shape:: [3]

Magnetic properties%DipoleAtom

Type:: int
Description:: If this is present the applied field is a dipole with this atom index.

Magnetic properties%InducedBFieldAtNuclei

Type:: float_array
Description:: The external BField induces a current, and hence a bfield. Here given at the nuclear positions. This defines the shielding: how much is it changed from the external field at the nuclei.
Shape:: [3, Molecule%nAtoms]

Magnetic properties%NmrShieldingAllAtoms(ppm)

Type:: float_array
Description:: Shielding tensor for all the atoms. This is calculated analytically, not by using a finite magnetic field.
Shape:: [3, 3, Molecule%nAtoms]

Magnetic properties%ShieldingRowAtNuclei(ppm)

Type:: float_array
Description:: A row of the shielding tensor for all nuclei.
Shape:: [3, Molecule%nAtoms]

Matrices

Section content: Section that can contain any number of real matrices

Matrices%Data(#)

Type:: float_array
Description:: The array, rank and dimensions as specified by Dimensions.

Matrices%Dimensions(#)

Type:: int_array
Description:: The dimensions of the array

Matrices%Name(#)

Type:: string
Description:: The name of the matrix.

Matrices%nEntries

Type:: int
Description:: The number of matrices

Matrices%Type(#)

Type:: string
Description:: The type such as Real, and perhaps Complex?

metaGGA:atoms

Section content: XC energies for the sum of all reference atoms.

metaGGA:atoms%ec

Type:: float_array
Description:: Correlation energies.
Unit:: hartree
Shape:: [numXC]

metaGGA:atoms%ex

Type:: float_array
Description:: Exchange energies.
Unit:: hartree
Shape:: [numXC]

metaGGA:atoms%exc

Type:: float_array
Description:: Exchange correlation energies.
Unit:: hartree
Shape:: [numXC]

metaGGA:atoms%numXC

Type:: int
Description:: Number of xc energies.

MGGAOEP

Section content: OEP for meta GGAs.

MGGAOEP%nband

Type:: int
Description:: Number of bands.

MGGAOEP%valKLIIntRes

Type:: float_array
Description:: ?
Shape:: [valKLIIntResdim1, valKLIIntResdim2, valKLIIntResdim3]

MGGAOEP%valKLIIntResdim1

Type:: int
Description:: First dimension.

MGGAOEP%valKLIIntResdim2

Type:: int
Description:: Second dimension.

MGGAOEP%valKLIIntResdim3

Type:: int
Description:: Third dimension.

MGGAOEP%valKLITauIntRes

Type:: float_array
Description:: ?
Shape:: [valKLITauIntResdim1, valKLITauIntResdim2, valKLITauIntResdim3]

MGGAOEP%valKLITauIntResdim1

Type:: int
Description:: First dimension.

MGGAOEP%valKLITauIntResdim2

Type:: int
Description:: Second dimension.

MGGAOEP%valKLITauIntResdim3

Type:: int
Description:: Third dimension.

Mobile Block Hessian

Section content: Mobile Block Hessian.

Mobile Block Hessian%Coordinates Internal

Type:: float_array
Description:: ?

Mobile Block Hessian%Free Atom Indexes Input

Type:: int_array
Description:: ?

Mobile Block Hessian%Frequencies in atomic units

Type:: float_array
Description:: ?

Mobile Block Hessian%Frequencies in wavenumbers

Type:: float_array
Description:: ?

Mobile Block Hessian%Input Cartesian Normal Modes

Type:: float_array
Description:: ?

Mobile Block Hessian%Input Indexes of Block #

Type:: int_array
Description:: ?

Mobile Block Hessian%Intensities in km/mol

Type:: float_array
Description:: ?

Mobile Block Hessian%MBH Curvatures

Type:: float_array
Description:: ?

Mobile Block Hessian%Number of Blocks

Type:: int
Description:: Number of blocks.

Mobile Block Hessian%Sizes of Blocks

Type:: int_array
Description:: Sizes of the blocks.
Shape:: [Number of Blocks]

Molecule

Section content: The input molecule of the calculation.

Molecule%AtomicNumbers

Type:: int_array
Description:: Atomic number ‘Z’ of the atoms in the system
Shape:: [nAtoms]

Molecule%AtomMasses

Type:: float_array
Description:: Masses of the atoms
Unit:: a.u.
Values range:: [0, ‘\infinity’]
Shape:: [nAtoms]

Molecule%AtomSymbols

Type:: string
Description:: The atom’s symbols (e.g. ‘C’ for carbon)
Shape:: [nAtoms]

Molecule%bondOrders

Type:: float_array
Description:: The bond orders for the bonds in the system. The indices of the two atoms participating in the bond are defined in the arrays ‘fromAtoms’ and ‘toAtoms’. e.g. bondOrders[1]=2, fromAtoms[1]=4 and toAtoms[1]=7 means that there is a double bond between atom number 4 and atom number 7

Molecule%Charge

Type:: float
Description:: Net charge of the system
Unit:: e

Molecule%Coords

Type:: float_array
Description:: Coordinates of the nuclei (x,y,z)
Unit:: bohr
Shape:: [3, nAtoms]

Molecule%eeAttachTo

Type:: int_array
Description:: A multipole may be attached to an atom. This influences the energy gradient.

Molecule%eeChargeWidth

Type:: float
Description:: If charge broadening was used for external charges, this represents the width of the charge distribution.

Molecule%eeEField

Type:: float_array
Description:: The external homogeneous electric field.
Unit:: hartree/(e*bohr)
Shape:: [3]

Molecule%eeLatticeVectors

Type:: float_array
Description:: The lattice vectors used for the external point- or multipole- charges.
Unit:: bohr
Shape:: [3, eeNLatticeVectors]

Molecule%eeMulti

Type:: float_array
Description:: The values of the external point- or multipole- charges.
Unit:: a.u.
Shape:: [eeNZlm, eeNMulti]

Molecule%eeNLatticeVectors

Type:: int
Description:: The number of lattice vectors for the external point- or multipole- charges.

Molecule%eeNMulti

Type:: int
Description:: The number of external point- or multipole- charges.

Molecule%eeNZlm

Type:: int
Description:: When external point- or multipole- charges are used, this represents the number of spherical harmonic components. E.g. if only point charges were used, eeNZlm=1 (s-component only). If point charges and dipole moments were used, eeNZlm=4 (s, px, py and pz).

Molecule%eeUseChargeBroadening

Type:: bool
Description:: Whether or not the external charges are point-like or broadened.

Molecule%eeXYZ

Type:: float_array
Description:: The position of the external point- or multipole- charges.
Unit:: bohr
Shape:: [3, eeNMulti]

Molecule%EngineAtomicInfo

Type:: string_fixed_length
Description:: Atom-wise info possibly used by the engine.

Molecule%fromAtoms

Type:: int_array
Description:: Index of the first atom in a bond. See the bondOrders array

Molecule%latticeDisplacements

Type:: int_array
Description:: The integer lattice translations for the bonds defined in the variables bondOrders, fromAtoms and toAtoms.

Molecule%LatticeVectors

Type:: float_array
Description:: Lattice vectors
Unit:: bohr
Shape:: [3, nLatticeVectors]

Molecule%nAtoms

Type:: int
Description:: The number of atoms in the system

Molecule%nAtomsTypes

Type:: int
Description:: The number different of atoms types

Molecule%nLatticeVectors

Type:: int
Description:: Number of lattice vectors (i.e. number of periodic boundary conditions)
Possible values:: [0, 1, 2, 3]

Molecule%toAtoms

Type:: int_array
Description:: Index of the second atom in a bond. See the bondOrders array

MoleculeSuperCell

Section content: The system used for the numerical phonon super cell calculation.

MoleculeSuperCell%AtomicNumbers

Type:: int_array
Description:: Atomic number ‘Z’ of the atoms in the system
Shape:: [nAtoms]

MoleculeSuperCell%AtomMasses

Type:: float_array
Description:: Masses of the atoms
Unit:: a.u.
Values range:: [0, ‘\infinity’]
Shape:: [nAtoms]

MoleculeSuperCell%AtomSymbols

Type:: string
Description:: The atom’s symbols (e.g. ‘C’ for carbon)
Shape:: [nAtoms]

MoleculeSuperCell%bondOrders

Type:: float_array
Description:: The bond orders for the bonds in the system. The indices of the two atoms participating in the bond are defined in the arrays ‘fromAtoms’ and ‘toAtoms’. e.g. bondOrders[1]=2, fromAtoms[1]=4 and toAtoms[1]=7 means that there is a double bond between atom number 4 and atom number 7

MoleculeSuperCell%Charge

Type:: float
Description:: Net charge of the system
Unit:: e

MoleculeSuperCell%Coords

Type:: float_array
Description:: Coordinates of the nuclei (x,y,z)
Unit:: bohr
Shape:: [3, nAtoms]

MoleculeSuperCell%eeAttachTo

Type:: int_array
Description:: A multipole may be attached to an atom. This influences the energy gradient.

MoleculeSuperCell%eeChargeWidth

Type:: float
Description:: If charge broadening was used for external charges, this represents the width of the charge distribution.

MoleculeSuperCell%eeEField

Type:: float_array
Description:: The external homogeneous electric field.
Unit:: hartree/(e*bohr)
Shape:: [3]

MoleculeSuperCell%eeLatticeVectors

Type:: float_array
Description:: The lattice vectors used for the external point- or multipole- charges.
Unit:: bohr
Shape:: [3, eeNLatticeVectors]

MoleculeSuperCell%eeMulti

Type:: float_array
Description:: The values of the external point- or multipole- charges.
Unit:: a.u.
Shape:: [eeNZlm, eeNMulti]

MoleculeSuperCell%eeNLatticeVectors

Type:: int
Description:: The number of lattice vectors for the external point- or multipole- charges.

MoleculeSuperCell%eeNMulti

Type:: int
Description:: The number of external point- or multipole- charges.

MoleculeSuperCell%eeNZlm

Type:: int
Description:: When external point- or multipole- charges are used, this represents the number of spherical harmonic components. E.g. if only point charges were used, eeNZlm=1 (s-component only). If point charges and dipole moments were used, eeNZlm=4 (s, px, py and pz).

MoleculeSuperCell%eeUseChargeBroadening

Type:: bool
Description:: Whether or not the external charges are point-like or broadened.

MoleculeSuperCell%eeXYZ

Type:: float_array
Description:: The position of the external point- or multipole- charges.
Unit:: bohr
Shape:: [3, eeNMulti]

MoleculeSuperCell%EngineAtomicInfo

Type:: string_fixed_length
Description:: Atom-wise info possibly used by the engine.

MoleculeSuperCell%fromAtoms

Type:: int_array
Description:: Index of the first atom in a bond. See the bondOrders array

MoleculeSuperCell%latticeDisplacements

Type:: int_array
Description:: The integer lattice translations for the bonds defined in the variables bondOrders, fromAtoms and toAtoms.

MoleculeSuperCell%LatticeVectors

Type:: float_array
Description:: Lattice vectors
Unit:: bohr
Shape:: [3, nLatticeVectors]

MoleculeSuperCell%nAtoms

Type:: int
Description:: The number of atoms in the system

MoleculeSuperCell%nAtomsTypes

Type:: int
Description:: The number different of atoms types

MoleculeSuperCell%nLatticeVectors

Type:: int
Description:: Number of lattice vectors (i.e. number of periodic boundary conditions)
Possible values:: [0, 1, 2, 3]

MoleculeSuperCell%toAtoms

Type:: int_array
Description:: Index of the second atom in a bond. See the bondOrders array

MP2 energies

Section content: ?

MP2 energies%Contribution to DH energy

Type:: float
Description:: ?

MP2 energies%LT-MP2 energy

Type:: float
Description:: ?

MP2 energies%os LT-MP2 energy

Type:: float
Description:: ?

MP2 energies%os RI-MP2 energy

Type:: float
Description:: ?

MP2 energies%RI-MP2 energy

Type:: float
Description:: ?

MP2 energies%ss LT-MP2 energy

Type:: float
Description:: ?

MP2 energies%ss RI-MP2 energy

Type:: float
Description:: ?

NAOSetCells

Section content: For periodic systems neighboring cells need to be considered. More cells are needed for more diffuse basis sets.

NAOSetCells%Coords(#{entry})

Type:: float_array
Description:: Cell coordinates for a basis set.
Shape:: [3, nCells(#{entry})]

NAOSetCells%Name(#{entry})

Type:: string
Description:: The name of the basis set.

NAOSetCells%nAtoms(#{entry})

Type:: int
Description:: Number of atoms for a basis set.

NAOSetCells%nCells(#{entry})

Type:: int
Description:: Number of cells needed for a basis set.

NAOSetCells%nEntries

Type:: int
Description:: The number of entries (basis sets), for basis sets like valence and core, fit, etc..

NAOSetCells%SkipAtom(#{entry})

Type:: bool_array
Description:: Sometimes the functions of an atom do not require a cell at all.
Shape:: [nAtoms(#{entry}), nCells(#{entry})]

NEGF

Section content: NEGF models the electron transport through a device.

NEGF%ContactShift

Type:: float
Description:: ?

NEGF%current

Type:: float_array
Description:: Current from one contact to the other.
Shape:: [nSpin]

NEGF%DeltaPhi0

Type:: float
Description:: To do with the alignment.

NEGF%DeltaPhi1

Type:: float
Description:: To do with the alignment of the potential to the bulk potential.

NEGF%dos

Type:: float_array
Description:: Density of states.
Shape:: [nEnergies, nSpin]

NEGF%energyGrid

Type:: float_array
Description:: Energies for the NEGF results.
Shape:: [nEnergies]

NEGF%nEnergies

Type:: int
Description:: Number of energies

NEGF%nSpin

Type:: int
Description:: Number of spin components.

NEGF%OffsetShift

Type:: float
Description:: ?

NEGF%transmission

Type:: float_array
Description:: Transmission.
Shape:: [nEnergies, nSpin]

NeutralizingDensity

Section content: For charged (periodic) cells a neutralizing density is used.

NeutralizingDensity%neutralizingFactor

Type:: float
Description:: The fixed neutralizing density needs to be multiplied with this factor to make the system neutral (after adding it).

Num Int Params

Section content: Parameters needed for the Voronoi grid. It is tried to integrate a set of functions up to a certain accuracy.

Num Int Params%accint

Type:: float
Description:: Desired accuracy thought of as 10**(-accint).

Num Int Params%accout

Type:: float
Description:: Setting of the accint parameter for the outer region.

Num Int Params%accpyr

Type:: float
Description:: Setting of the accint parameter for the pyramids.

Num Int Params%accsph

Type:: float
Description:: Setting of the accint parameter for the spheres.

Num Int Params%alfas

Type:: float_array
Description:: Exponents to use for the test functions. Per (radial) order a minimum and maximum alpha is given.
Shape:: [npowx, 2, ntyps]

Num Int Params%ldim

Type:: int
Description:: Number of lattice vectors.

Num Int Params%linteg all

Type:: int_array
Description:: Per element the l-value to integrate.
Shape:: [ntyps]

Num Int Params%lintgx

Type:: int
Description:: Maximum l-value to integrate.

Num Int Params%nnucs

Type:: int
Description:: Number of atoms, possibly including point charges.

Num Int Params%noper

Type:: int
Description:: Number of symmetry operators.

Num Int Params%npowx

Type:: int
Description:: The radial part of a STO test function will be tried up to this power?

Num Int Params%nratst1

Type:: int_array
Description:: Index array. nratst1(ityp) will be the first atom of that type.
Shape:: [ntyps+1]

Num Int Params%ntyps

Type:: int
Description:: Number of non equivalent atoms (either by atomic number or basis set).

Num Int Params%oper

Type:: float_array
Description:: Point group part of the symmetry operators.
Shape:: [3, 3, noper]

Num Int Params%qatm

Type:: float_array
Description:: Atomic numbers.
Shape:: [ntyps]

Num Int Params%sphgrid

Type:: bool_array
Description:: For point charges in xyzatm some may not need a spherical grid when far away.
Shape:: [nnucs]

Num Int Params%transl

Type:: float_array
Description:: Translational part of the symmetry operators (for periodic systems).
Shape:: [3, noper]

Num Int Params%vlatt

Type:: float_array
Description:: Lattice vectors.
Unit:: bohr
Shape:: [3, ldim]

Num Int Params%xyzatm

Type:: float_array
Description:: Atomic coordinates.
Unit:: bohr
Shape:: [3, nnucs]

NumericalBasisSets

Section content: Specification of numerical atomic basis sets, consisting of a numerical radial table and a spherical harmonic: R_{nl} Y_{lm}.

NumericalBasisSets%BasisType(#{set},#{type})

Type:: string
Description:: Something like valence or core for (type,set). Will not depend on type.

NumericalBasisSets%bField for GIAO(#{set},#{type})

Type:: float_array
Description:: Band only. Finite magnetic field strength for GIAOs.
Shape:: [3]

NumericalBasisSets%d2RadialFuncs(#{set},#{type})

Type:: float_array
Description:: The second derivative of the radial functions (for a type,set).
Shape:: [NumRad(#{type}), nRadialFuncs(#{set},#{type})]

NumericalBasisSets%dRadialFuncs(#{set},#{type})

Type:: float_array
Description:: The derivative of the radial functions (for a type,set).
Shape:: [NumRad(#{type}), nRadialFuncs(#{set},#{type})]

NumericalBasisSets%Element(#{type})

Type:: string
Description:: The chemical element (H,He,Li) for a type.

NumericalBasisSets%GridType(#{type})

Type:: string
Description:: What kind of radial grid is used. Currently this is always logarithmic.

NumericalBasisSets%ljValues(#{set},#{type})

Type:: int_array
Description:: Normally for each radial function the l value. In case of spin-orbit there is also a j value (for a type,set).
Shape:: [2, nRadialFuncs(#{set},#{type})]

NumericalBasisSets%MaxRad(#{type})

Type:: float
Description:: Maximum value of the radial grid (for a type).

NumericalBasisSets%MinRad(#{type})

Type:: float
Description:: Minimum value of the radial grid (for a type).

NumericalBasisSets%nRadialFuncs(#{set},#{type})

Type:: int
Description:: The number of radial functions (for a type,set).

NumericalBasisSets%nSets

Type:: int
Description:: The number of basis sets stored for each type. For instance if you store core and the valence basis sets it is two.

NumericalBasisSets%nTypes

Type:: int
Description:: The number of types: elements with a different basis set. Normally this is just the number of distinct elements in the system.

NumericalBasisSets%NumRad(#{type})

Type:: int
Description:: The number of radial points (for a type).

NumericalBasisSets%RadialFuncs(#{set},#{type})

Type:: float_array
Description:: The radial functions (for a type,set).
Shape:: [NumRad(#{type}), nRadialFuncs(#{set},#{type})]

NumericalBasisSets%RadialMetaInfo(#{set},#{type})

Type:: float_array
Description:: Info about the radial functions. Whether it is a NAO or STO. For instance for an STO the alpha value. All encoded in a real array of fixed size.
Shape:: [:, nRadialFuncs(#{set},#{type})]

NumericalBasisSets%SpherHarmonicType(#{set},#{type})

Type:: string
Description:: Either zlm or spinor (type,set). Will not depend on type.

NumiType

Section content: Information related to numerical integration.

NumiType%accint

Type:: float
Description:: Accuracy parameter for the (obsolete) Voronoi grid.

NumiType%bzvol

Type:: float
Description:: Volume of the Brillouin zone. In lower than 3D this is a surface (2D) or length (1D). For molecules it is set to one.

NumiType%kgrp

Type:: int
Description:: Number of k-points processed together.

NumiType%kinteg

Type:: int
Description:: K-space parameter used in case of the symmetric grid.

NumiType%kmesh

Type:: int
Description:: Parameter for the hybrid method. The quadratic bands are integrated linearly on a grid that is finer by a factor kmesh. (seems obsolete)

NumiType%kt

Type:: int
Description:: Number of k-points.

NumiType%kuniqu

Type:: int
Description:: Number of unique k-points.

NumiType%nblock

Type:: int
Description:: Number of integration blocks.

NumiType%npx

Type:: int
Description:: Block size.

NumiType%npxsym

Type:: int
Description:: Obsolete.

NumiType%nrx

Type:: int
Description:: Maximum number of radial points (see the radial section).

NumiType%nsimpl

Type:: int
Description:: Number of simplices used for the irreducible Brillouin zone.

NumiType%nuelst

Type:: int
Description:: Parameter for elliptical grid used to calculate the electrostatic interaction between spherical densities.

NumiType%nvelst

Type:: int
Description:: Parameter for elliptical grid used to calculate the electrostatic interaction between spherical densities.

NumiType%nvertk

Type:: int
Description:: Number of vertices per simplex (k-space integration).

NumiType%Serializer::type

Type:: string_fixed_length
Description:: Information for the Serializer code.

NumiType%volnum

Type:: float
Description:: Sum of the weight of the real space grid. This only converges with better grids for 3d systems. Otherwise is simply grows with grid size.

OccuType

Section content: Occupation related info.

OccuType%chbnds

Type:: bool
Description:: Technical option about skipping bands.

OccuType%dfermi

Type:: float
Description:: Uncertainty in the fermi energy.
Unit:: hartree

OccuType%edegen

Type:: float
Description:: When orbitals are degenerate (within edegen) their occupations are made equal.
Unit:: hartree

OccuType%edosmx

Type:: float
Description:: Maximum energy to be used for the dos.
Unit:: hartree

OccuType%efermi

Type:: float
Description:: Fermi energy.
Unit:: hartree

OccuType%esprd

Type:: float
Description:: ktBoltz: electronic temperature to be used.
Unit:: hartree

OccuType%iopdos

Type:: int
Description:: Whether to use volume (iopdos=1) or a surface integral (iopdos=0).

OccuType%klnear

Type:: bool
Description:: Technical option.

OccuType%lfntmp

Type:: bool
Description:: Technical option.

OccuType%nedos

Type:: int
Description:: Number of energies at which the DOS is sampled.

OccuType%nfdirc

Type:: int
Description:: Fermi is sampled at several energies at once, and (weight) averaged over them. The weights are in the DOS section.

OccuType%nfdrcx

Type:: int
Description:: Maximum for nfdirc .

OccuType%nordr

Type:: int
Description:: Order of the interpolation of the bands: no interpolation(nordr=0), linear(nordr=1), quadratic(nordr=2).

OccuType%Serializer::type

Type:: string_fixed_length
Description:: Information for the Serializer code.

OccuType%tboltz

Type:: float
Description:: Temperature Used for the weights efdirc to average the occupations over some energies near the fermi energy.
Unit:: hartree

PEDA

Section content: Periodic energy decomposition analysis.

PEDA%AdditionalZEROXC

Type:: float
Description:: Extra term needed for meta gga’s, otherwise XC terms would go wrong.
Unit:: hartree

PEDA%EpartPre

Type:: float_array
Description:: Contributions to the preparation energy.1: kinetic, 2: coulomb, 3: xc.
Unit:: hartree
Shape:: [3]

PEDA%EpartZero

Type:: float_array
Description:: Contributions to the energy of psi_0. 1: kinetic, 2: coulomb, 3: xc.
Unit:: hartree
Shape:: [3]

PEDA%FragmentBondEnergy

Type:: float_array
Description:: Bond energy of the fragments.
Unit:: hartree
Shape:: [fragment%nfrag]

PEDA%FragmentDispersion

Type:: float_array
Description:: Empirical dispersion energy of the fragments.
Unit:: hartree
Shape:: [fragment%nfrag]

PEDA%FragmentElstat

Type:: float_array
Description:: Electrostatic energy of the fragments.
Unit:: hartree
Shape:: [fragment%nfrag]

PEDA%FragmentKinetic

Type:: float_array
Description:: Kinetic energy of the fragments.
Unit:: hartree
Shape:: [fragment%nfrag]

PEDA%FragmentMadelung

Type:: float_array
Description:: Madelung energy of the fragments (almost always zero).
Unit:: hartree
Shape:: [fragment%nfrag]

PEDA%FragmentXC

Type:: float_array
Description:: XC energy of the fragments.
Unit:: hartree
Shape:: [fragment%nfrag]

PEDA%IsGrimme

Type:: bool_array
Description:: Whether empirical dispersion is used in the fragments and in the final system.
Shape:: [fragment%nfrag+1]

PEDA bond energy terms

Section content: PEDA bond energy terms.

PEDA bond energy terms%Dispersion

Type:: float
Description:: Dispersion contribution to the interaction energy.
Unit:: hartree

PEDA bond energy terms%E^0

Type:: float
Description:: The energy of psi_0. This is the sum of the PauliRepulsion and Electrostatic terms, and also T^0+Elst^0+XC^0.
Unit:: hartree

PEDA bond energy terms%E_orb

Type:: float
Description:: The orbital interaction energy. It is written as E_orb=T_orb+Elst_orb+XC_orb
Unit:: hartree

PEDA bond energy terms%Electrostatic

Type:: float
Description:: Electrostatic contribution to the interaction energy.
Unit:: hartree

PEDA bond energy terms%Elst^0

Type:: float
Description:: Electrostatic energy contribution to E^0.
Unit:: hartree

PEDA bond energy terms%Elst_orb

Type:: float
Description:: Electrostatic energy contribution to E_orb.
Unit:: hartree

PEDA bond energy terms%OrbitalInteraction

Type:: float
Description:: The orbital interaction contribution to the interaction energy.
Unit:: hartree

PEDA bond energy terms%PauliRepulsion

Type:: float
Description:: Pauli contribution to the interaction energy.
Unit:: hartree

PEDA bond energy terms%T^0

Type:: float
Description:: Kinetic energy contribution to E^0.
Unit:: hartree

PEDA bond energy terms%T_orb

Type:: float
Description:: Kinetic energy contribution to E_orb.
Unit:: hartree

PEDA bond energy terms%TotalInteraction

Type:: float
Description:: The total energy with respect to the fragments. It is the sum of PauliRepulsion+Electrostatic+OrbitalInteraction, and possibly Dispersion.
Unit:: hartree

PEDA bond energy terms%XC^0

Type:: float
Description:: XC energy contribution to E^0.
Unit:: hartree

PEDA bond energy terms%XC_orb

Type:: float
Description:: XC energy contribution to E_orb.
Unit:: hartree

PEDANOCV

Section content: ?

PEDANOCV%EigNOCV

Type:: float_array
Description:: The NOCV eigen vectors.
Shape:: [SystType%nbas, SystType%nspin, kspace%kuniqu]

PEDANOCV%ENOCV

Type:: float_array
Description:: ?
Shape:: [SystType%nbas+1, SystType%nspin, kspace%kuniqu]

PEDANOCV%nNOCV

Type:: int_array
Description:: Index of the NOCVs.
Shape:: [SystType%nspin, kspace%kuniqu]

PEDANOCV%TNOCV

Type:: float_array
Description:: ?
Shape:: [SystType%nbas, SystType%nspin, kspace%kuniqu]

PEDANOPR

Section content: ?

PEDANOPR%EigNOCV

Type:: float_array
Description:: The NOCV eigen vectors.
Shape:: [SystType%nbas, SystType%nspin, kspace%kuniqu]

PEDANOPR%ENOCV

Type:: float_array
Description:: ?
Shape:: [SystType%nbas+1, SystType%nspin, kspace%kuniqu]

PEDANOPR%nNOCV

Type:: int_array
Description:: Index of the NOCVs.
Shape:: [SystType%nspin, kspace%kuniqu]

PEDANOPR%TNOCV

Type:: float_array
Description:: ?
Shape:: [SystType%nbas, SystType%nspin, kspace%kuniqu]

PeriodicZlmFit

Section content: ZlmFit info related to periodic systems.

PeriodicZlmFit%aVec

Type:: float_array
Description:: The lattice stored as a 3xnLatticeVectors matrix. Only the ndimk,ndimk part has meaning.
Unit:: bohr
Shape:: [kspace%ndim, kspace%ndim]

PeriodicZlmFit%cellCenter

Type:: float_array
Description:: Origin of the cell.
Shape:: [3]

PeriodicZlmFit%cellMultipoles

Type:: float_array
Description:: Multipole coefficients for the cells. Dimension: self%zlmFit%lMax+1)**2
Shape:: [:]

PeriodicZlmFit%fGaussianW

Type:: float
Description:: Width for the gaussians around atom centers. (Only 3D)

PeriodicZlmFit%fGridSpacing

Type:: float
Description:: Spacing for the fourier grid. Only used for 3D periodic systems.

PeriodicZlmFit%firstTopoCell

Type:: int
Description:: First cell from whereon the fitting of the topological extrapolation is started.

PeriodicZlmFit%fKSpaceCutoff

Type:: float
Description:: Cutoff criterion used in k-space. (Only 3D)

PeriodicZlmFit%fMultipoleCoeff

Type:: float_array
Description:: Atomic multipole cofs.
Shape:: [nAtoms, nMultipolesFourier]

PeriodicZlmFit%lastTopoCell

Type:: int
Description:: Last cell from whereon the fitting of topological extrapolation is started. For cells>lastTopoCell the extrapolation is used.

PeriodicZlmFit%nAtoms

Type:: int
Description:: Number of atoms.

PeriodicZlmFit%nDim

Type:: int
Description:: Numer of lattice vectors. (Same as geometry%ndim)

PeriodicZlmFit%neutralizingCharges

Type:: float_array
Description:: ?

PeriodicZlmFit%nMultipolesFourier

Type:: int
Description:: Number of multipoles used for the Fourier expansion. Only used for 3D periodic systems.

PeriodicZlmFit%nNeutralizingCharges

Type:: int
Description:: ?

PeriodicZlmFit%orderTopoCells

Type:: int
Description:: Order used to generate topological cells.

PeriodicZlmFit%orderTopoTrick

Type:: int
Description:: Order for the topological extrapolation.

PeriodicZlmFit%Ren.ChargeMethod

Type:: int
Description:: Method used to enforce charge neutrality. Either 1 or 2.

PeriodicZlmFit%TotalCharge

Type:: float
Description:: ?

PeriodicZlmFit%xyzNeutralizingCharges

Type:: float_array
Description:: ?

PeriodicZlmFit(pot)

Section content: ZlmFit info related to periodic systems.

PeriodicZlmFit(pot)%aVec

Type:: float_array
Description:: The lattice stored as a 3xnLatticeVectors matrix. Only the ndimk,ndimk part has meaning.
Unit:: bohr
Shape:: [kspace%ndim, kspace%ndim]

PeriodicZlmFit(pot)%cellCenter

Type:: float_array
Description:: Origin of the cell.
Shape:: [3]

PeriodicZlmFit(pot)%cellMultipoles

Type:: float_array
Description:: Multipole coefficients for the cells. Dimension: self%zlmFit%lMax+1)**2
Shape:: [:]

PeriodicZlmFit(pot)%fGaussianW

Type:: float
Description:: Width for the gaussians around atom centers. (Only 3D)

PeriodicZlmFit(pot)%fGridSpacing

Type:: float
Description:: Spacing for the fourier grid. Only used for 3D periodic systems.

PeriodicZlmFit(pot)%firstTopoCell

Type:: int
Description:: First cell from whereon the fitting of the topological extrapolation is started.

PeriodicZlmFit(pot)%fKSpaceCutoff

Type:: float
Description:: Cutoff criterion used in k-space. (Only 3D)

PeriodicZlmFit(pot)%fMultipoleCoeff

Type:: float_array
Description:: Atomic multipole cofs.
Shape:: [nAtoms, nMultipolesFourier]

PeriodicZlmFit(pot)%lastTopoCell

Type:: int
Description:: Last cell from whereon the fitting of topological extrapolation is started. For cells>lastTopoCell the extrapolation is used.

PeriodicZlmFit(pot)%nAtoms

Type:: int
Description:: Number of atoms.

PeriodicZlmFit(pot)%nDim

Type:: int
Description:: Numer of lattice vectors. (Same as geometry%ndim)

PeriodicZlmFit(pot)%neutralizingCharges

Type:: float_array
Description:: ?

PeriodicZlmFit(pot)%nMultipolesFourier

Type:: int
Description:: Number of multipoles used for the Fourier expansion. Only used for 3D periodic systems.

PeriodicZlmFit(pot)%nNeutralizingCharges

Type:: int
Description:: ?

PeriodicZlmFit(pot)%orderTopoCells

Type:: int
Description:: Order used to generate topological cells.

PeriodicZlmFit(pot)%orderTopoTrick

Type:: int
Description:: Order for the topological extrapolation.

PeriodicZlmFit(pot)%Ren.ChargeMethod

Type:: int
Description:: Method used to enforce charge neutrality. Either 1 or 2.

PeriodicZlmFit(pot)%TotalCharge

Type:: float
Description:: ?

PeriodicZlmFit(pot)%xyzNeutralizingCharges

Type:: float_array
Description:: ?

PeriodicZlmFit(pot)-ZlmFit

Section content: General zlm fit info.

PeriodicZlmFit(pot)-ZlmFit%densityThresh

Type:: float_array
Description:: Threshold for the density.
Shape:: [nAtoms]

PeriodicZlmFit(pot)-ZlmFit%lMax

Type:: int
Description:: Number of atoms.

PeriodicZlmFit(pot)-ZlmFit%lMaxExpansion

Type:: int_array
Description:: Maximum l-value for the fit functions per atom.
Shape:: [nAtoms]

PeriodicZlmFit(pot)-ZlmFit%maxNPointsRadGrid

Type:: int
Description:: ?.

PeriodicZlmFit(pot)-ZlmFit%nAtoms

Type:: int
Description:: Number of atoms.

PeriodicZlmFit(pot)-ZlmFit%nRadialPoints

Type:: int_array
Description:: Number of radial points per atom.
Shape:: [nAtoms]

PeriodicZlmFit(pot)-ZlmFit%nSpin

Type:: int
Description:: Number of spin components.
Possible values:: [1, 2]

PeriodicZlmFit(pot)-ZlmFit%potentialThresh

Type:: float_array
Description:: Threshold for the potential.
Unit:: a.u.
Shape:: [nAtoms]

PeriodicZlmFit(pot)-ZlmFit%projCoeff

Type:: float_array
Description:: Projection coefficients.
Shape:: [sizeProjCoeff]

PeriodicZlmFit(pot)-ZlmFit%pruning

Type:: bool
Description:: Whether or not to prune.

PeriodicZlmFit(pot)-ZlmFit%pruningL

Type:: int
Description:: ?.

PeriodicZlmFit(pot)-ZlmFit%pruningThreshDist

Type:: float
Description:: Distance threshold for pruning.
Unit:: bohr

PeriodicZlmFit(pot)-ZlmFit%radialGrid

Type:: float_array
Description:: Radial grids per atom.
Shape:: [nAtoms, maxNPointsRadGrid]

PeriodicZlmFit(pot)-ZlmFit%sizeProjCoeff

Type:: int
Description:: ?.

PeriodicZlmFit(pot)-ZlmFit%xyzAtoms

Type:: float_array
Description:: Atom coordinates.
Unit:: bohr
Shape:: [3, nAtoms]

PeriodicZlmFit-ZlmFit

Section content: General zlm fit info.

PeriodicZlmFit-ZlmFit%densityThresh

Type:: float_array
Description:: Threshold for the density.
Shape:: [nAtoms]

PeriodicZlmFit-ZlmFit%lMax

Type:: int
Description:: Number of atoms.

PeriodicZlmFit-ZlmFit%lMaxExpansion

Type:: int_array
Description:: Maximum l-value for the fit functions per atom.
Shape:: [nAtoms]

PeriodicZlmFit-ZlmFit%maxNPointsRadGrid

Type:: int
Description:: ?.

PeriodicZlmFit-ZlmFit%nAtoms

Type:: int
Description:: Number of atoms.

PeriodicZlmFit-ZlmFit%nRadialPoints

Type:: int_array
Description:: Number of radial points per atom.
Shape:: [nAtoms]

PeriodicZlmFit-ZlmFit%nSpin

Type:: int
Description:: Number of spin components.
Possible values:: [1, 2]

PeriodicZlmFit-ZlmFit%potentialThresh

Type:: float_array
Description:: Threshold for the potential.
Unit:: a.u.
Shape:: [nAtoms]

PeriodicZlmFit-ZlmFit%projCoeff

Type:: float_array
Description:: Projection coefficients.
Shape:: [sizeProjCoeff]

PeriodicZlmFit-ZlmFit%pruning

Type:: bool
Description:: Whether or not to prune.

PeriodicZlmFit-ZlmFit%pruningL

Type:: int
Description:: ?.

PeriodicZlmFit-ZlmFit%pruningThreshDist

Type:: float
Description:: Distance threshold for pruning.
Unit:: bohr

PeriodicZlmFit-ZlmFit%radialGrid

Type:: float_array
Description:: Radial grids per atom.
Shape:: [nAtoms, maxNPointsRadGrid]

PeriodicZlmFit-ZlmFit%sizeProjCoeff

Type:: int
Description:: ?.

PeriodicZlmFit-ZlmFit%xyzAtoms

Type:: float_array
Description:: Atom coordinates.
Unit:: bohr
Shape:: [3, nAtoms]

phonon_curves

Section content: Phonon dispersion curves.

phonon_curves%brav_type

Type:: string
Description:: Type of the lattice.

phonon_curves%Edge_#_bands

Type:: float_array
Description:: The band energies
Shape:: [nBands, nSpin, :]

phonon_curves%Edge_#_direction

Type:: float_array
Description:: Direction vector.
Shape:: [nDimK]

phonon_curves%Edge_#_kPoints

Type:: float_array
Description:: Coordinates for points along the edge.
Shape:: [nDimK, :]

phonon_curves%Edge_#_labels

Type:: lchar_string_array
Description:: Labels for begin and end point of the edge.
Shape:: [2]

phonon_curves%Edge_#_lGamma

Type:: bool
Description:: Is gamma point?

phonon_curves%Edge_#_nKPoints

Type:: int
Description:: The nr. of k points along the edge.

phonon_curves%Edge_#_vertices

Type:: float_array
Description:: Begin and end point of the edge.
Shape:: [nDimK, 2]

phonon_curves%Edge_#_xFor1DPlotting

Type:: float_array
Description:: x Coordinate for points along the edge.
Shape:: [:]

phonon_curves%indexLowestBand

Type:: int
Description:: ?

phonon_curves%nBands

Type:: int
Description:: Number of bands.

phonon_curves%nBas

Type:: int
Description:: Number of basis functions.

phonon_curves%nDimK

Type:: int
Description:: Dimension of the reciprocal space.

phonon_curves%nEdges

Type:: int
Description:: The number of edges. An edge is a line-segment through k-space. It has a begin and end point and possibly points in between.

phonon_curves%nEdgesInPath

Type:: int
Description:: A path is built up from a number of edges.

phonon_curves%nSpin

Type:: int
Description:: Number of spin components.
Possible values:: [1, 2]

phonon_curves%path

Type:: int_array
Description:: If the (edge) index is negative it means that the vertices of the edge abs(index) are swapped e.g. path = (1,2,3,0,-3,-2,-1) goes though edges 1,2,3, then there’s a jump, and then it goes back.
Shape:: [nEdgesInPath]

phonon_curves%path_type

Type:: string
Description:: ?

Phonons

Section content: Information on the numerical phonons (super cell) setup. NB: the reciprocal cell of the super cell is smaller than the reciprocal primitive cell.

Phonons%Modes

Type:: float_array
Description:: The normal modes with the translational symmetry of the super cell.
Shape:: [3, nAtoms, 3, NumAtomsPrim, nK]

Phonons%nAtoms

Type:: int
Description:: Number of atoms in the super cell.

Phonons%nK

Type:: int
Description:: Number of gamma-points (of the super cell) that fit into the primitive reciprocal cell.

Phonons%NumAtomsPrim

Type:: int
Description:: Number of atoms in the primitive cell.

Phonons%xyzKSuper

Type:: float_array
Description:: The coordinates of the gamma points that fit into the primitive reciprocal cell.
Shape:: [3, nK]

Plot

Section content: Generic section to store x-y plots.

Plot%numPlots

Type:: int
Description:: Number of plots.

Plot%NumPoints(#)

Type:: int
Description:: Number of x points for plot #.

Plot%NumYSeries(#)

Type:: int
Description:: Number of y series for plot #.

Plot%Title(#)

Type:: string
Description:: Title of plot #

Plot%XLabel(#)

Type:: string
Description:: X label for plot #.

Plot%XUnit(#)

Type:: string
Description:: X unit for plot #.

Plot%XValues(#)

Type:: float_array
Description:: X values for plot #.
Shape:: [:]

Plot%YLabel(#)

Type:: string
Description:: Y label for plot #.

Plot%YUnit(#)

Type:: string
Description:: Y unit for plot #.

Plot%YValues(#)

Type:: float_array
Description:: Y values for plot #. Array has extra column NumYSeries.

PrecType

Section content: Precision related info.

PrecType%cutoff

Type:: float
Description:: cutoff criterion.

PrecType%dmadel

Type:: float
Description:: Decay width parameter for the Madelung screening function.

PrecType%fermfc

Type:: float
Description:: Another parameter for the Madelung screening.

PrecType%ldscrm

Type:: bool
Description:: Use directional screening. Only relevant when Madelung screening is used: old STO fit and COSMO.

PrecType%ncel

Type:: int
Description:: Number of cells.

PrecType%rcelx

Type:: float
Description:: Largest distance of all the cells considered.

PrecType%rfar

Type:: float
Description:: Maximum extension of radial functions. Not used.

PrecType%rmadel

Type:: float
Description:: Distance parameter for the Madelung screening function.

PrecType%scrcor

Type:: float
Description:: Dependency%Core input parameter. (core/core overlap)

PrecType%scrcv

Type:: float
Description:: Dependency%CoreValence input parameter.

PrecType%scrfit

Type:: float
Description:: Dependency%Fit input parameter.

PrecType%scrval

Type:: float
Description:: Dependency%Basis input parameter.

PrecType%Serializer::type

Type:: string_fixed_length
Description:: Information for the Serializer code.

Properties

Section content: Property section.

Properties%BP atoms

Type:: int_array
Description:: ?

Properties%BP number of

Type:: int
Description:: Number of bond paths (QTAIM).

Properties%BP shift

Type:: float_array
Description:: (lattice) shifts for start and end atoms
Shape:: [3, BP number of, 2]

Properties%BP step number

Type:: int_array
Description:: Number of steps in the path (QTAIM).
Shape:: [BP number of]

Properties%BPs and their properties

Type:: float_array
Description:: ?
Shape:: [13, :, BP number of]

Properties%CP code number for (Rank,Signatu

Type:: float_array
Description:: Characterization of the critical points. 1: (3,-3) atom critical point. 2: (3,+3) cage critical point. 3: (3,-1) bond critical point. 4: (3,+1) ring critical point.
Shape:: [CP number of]

Properties%CP coordinates

Type:: float_array
Description:: Coordinates of the critical points (QTAIM).
Shape:: [3, CP number of]

Properties%CP density at

Type:: float_array
Description:: Density at the critical points (QTAIM).
Shape:: [CP number of]

Properties%CP density gradient at

Type:: float_array
Description:: Gradient of the density at the critical points (QTAIM).
Shape:: [3, CP number of]

Properties%CP density Hessian at

Type:: float_array
Description:: Hessian of the density at the critical points (QTAIM). Compressed symmetric storage.
Shape:: [6, CP number of]

Properties%CP number of

Type:: int
Description:: Number of critical points for the density (QTAIM).

Properties%nEntries

Type:: int
Description:: Number of properties.

Properties%Subtype(#)

Type:: string_fixed_length
Description:: Extra detail about the property. For a charge property this could be Mulliken.

Properties%Type(#)

Type:: string
Description:: Type of the property, like energy, gradients, charges, etc.

Properties%Value(#)

Type:: float_array
Description:: The value(s) of the property.

radial

Section content: A system can be built up from fragments, allowing an energy decomposition. The bonding energy will be with respect to the fragments.

radial%cutoff

Type:: float
Description:: Cutt off criterion for the radial tables.

radial%ncelforscreening

Type:: int
Description:: Number of cells needed for screening (obsolete).

radial%ncore

Type:: int_array
Description:: Number of radial core functions per type.
Shape:: [geometry%ntyp]

radial%nfit

Type:: int_array
Description:: Number of radial core functions per type.
Shape:: [geometry%ntyp]

radial%nr

Type:: int_array
Description:: Number of radial points per type.
Shape:: [geometry%ntyp]

radial%nrx

Type:: int
Description:: Maximum number of radial points for any type.

radial%rad

Type:: float_array
Description:: Maximum number of radial points for any type.
Shape:: [nrx, geometry%ntyp]

radial%xyzcelforscreening

Type:: float_array
Description:: Cell coordinates needed for screening (obsolete).
Shape:: [3, ncelforscreening]

radial tables type#

Section content: Information about the eigensystem.

radial tables type#%alj

Type:: string
Description:: Labels for the valence orbitals with each label having a length of six characters.

radial tables type#%d2rho

Type:: float_array
Description:: Second derivative of the density.
Shape:: [nRadialPoints]

radial tables type#%dfxc

Type:: float_array
Description:: Derivative of the XC energy density.
Shape:: [nRadialPoints]

radial tables type#%drho

Type:: float_array
Description:: Radial derivative of density.
Shape:: [nRadialPoints]

radial tables type#%drho(valence)

Type:: float_array
Description:: Radial derivative of valence density.
Shape:: [nRadialPoints]

radial tables type#%dvcoul

Type:: float_array
Description:: Derivative of the Coulomb potential.
Shape:: [nRadialPoints]

radial tables type#%ecor

Type:: float_array
Description:: Some hardcoded X+C energies, like Becke88X+Perdew86c.
Unit:: hartree
Shape:: [14]

radial tables type#%ekin(valence)

Type:: float
Description:: Kinetic energy due to the sum of valence NAOs.
Unit:: hartree

radial tables type#%eorb

Type:: float_array
Description:: Valence orbital energies. The number of spin components is usually 1, unless one uses unrestricted reference.
Shape:: [nao, :]

radial tables type#%etotal

Type:: float_array
Description:: Total energy for 14 hardcoded functionals.
Unit:: hartree
Shape:: [14]

radial tables type#%excterms

Type:: float_array
Description:: Some hardcoded xc terms, like Becke88X.
Unit:: hartree
Shape:: [20]

radial tables type#%fxc

Type:: float_array
Description:: XC energy density.
Shape:: [nRadialPoints]

radial tables type#%gradPot

Type:: float_array
Description:: Derivative of the KS potential.
Shape:: [nRadialPoints]

radial tables type#%gradRho(core)

Type:: float_array
Description:: Radial derivative of the core density.
Shape:: [nRadialPoints]

radial tables type#%gradRho(valence)

Type:: float_array
Description:: Radial derivative of the valence density.
Shape:: [nRadialPoints]

radial tables type#%gradTau(core)

Type:: float_array
Description:: Gradient of core contribution to tau.
Shape:: [nRadialPoints]

radial tables type#%nao

Type:: int
Description:: Number of numerical atomic orbitals (solutions for a spherical atom).

radial tables type#%ncell

Type:: int
Description:: Number of cells.

radial tables type#%ncore

Type:: int
Description:: Number of core orbitals.

radial tables type#%neutralizing density

Type:: float_array
Description:: May be used for atomic based neutralizing densities (charged cells).
Shape:: [nRadialPoints]

radial tables type#%nfit

Type:: int
Description:: Number of fit functions.

radial tables type#%nRadialPoints

Type:: int
Description:: Number of radial points.

radial tables type#%nspna

Type:: int
Description:: Spin multiplicity for spherical atoms, in practice this is always 1.

radial tables type#%qeff

Type:: float
Description:: Nett charge of the atom, usually zero.

radial tables type#%qnao

Type:: float_array
Description:: Occupations of the valence NAOs.
Shape:: [nao]

radial tables type#%qnuclr

Type:: float
Description:: Charge of the nucleus (almost always the atomic number).

radial tables type#%qval

Type:: float
Description:: Total valence occupation.

radial tables type#%radius of most diffuse NAO

Type:: float
Description:: Radius of the most diffuse NAO.
Unit:: bohr

radial tables type#%rho

Type:: float_array
Description:: Density.
Shape:: [nRadialPoints]

radial tables type#%rho(valence)

Type:: float_array
Description:: Valence density.
Shape:: [nRadialPoints]

radial tables type#%secDerRho(core)

Type:: float_array
Description:: Second derivative of the core density.
Shape:: [nRadialPoints]

radial tables type#%secDerRho(valence)

Type:: float_array
Description:: Second derivative of the valence density.
Shape:: [nRadialPoints]

radial tables type#%tau

Type:: float_array
Description:: Tau =0.5*(dpsi)**2.
Shape:: [nRadialPoints]

radial tables type#%tau(core)

Type:: float_array
Description:: Core contribution to tau.
Shape:: [nRadialPoints]

radial tables type#%tau(valence)

Type:: float_array
Description:: Valence contribution to tau.
Shape:: [nRadialPoints]

radial tables type#%tauAsymVal

Type:: float_array
Description:: Asymmetric valence tau (=0.5 psi d**2 psi).
Shape:: [nRadialPoints]

radial tables type#%totalPotential

Type:: float_array
Description:: Total KS potential.
Shape:: [nRadialPoints]

radial tables type#%valkin

Type:: float_array
Description:: Valence kinetic energy density.
Shape:: [nRadialPoints]

radial tables type#%vcoul

Type:: float_array
Description:: Coulomb potential.
Shape:: [nRadialPoints]

radial tables type#%vxc

Type:: float_array
Description:: XC potential.
Shape:: [nRadialPoints]

RadialAtomicFunctions

Section content: Info regarding spherical atom centered functions.

RadialAtomicFunctions%d2RadialFunc(#{func},#{type})

Type:: float_array
Description:: Second derivative of the radial function.
Shape:: [NumericalBasisSets%NumRad(#{type})]

RadialAtomicFunctions%dRadialFunc(#{func},#{type})

Type:: float_array
Description:: Derivative of the radial function.
Shape:: [NumericalBasisSets%NumRad(#{type})]

RadialAtomicFunctions%FunctionType(#{func},#{type})

Type:: string
Description:: FunctionType(a,b) gives the name of function a for type b. It could have a value like core density.

RadialAtomicFunctions%nFunctions

Type:: int
Description:: The number of radial functions stored for each type. For instance if you store the core and the valence density it is two.

RadialAtomicFunctions%nTypes

Type:: int
Description:: The number of types: elements with a different basis set. Normally this is just the number of distinct elements in the system.

RadialAtomicFunctions%RadialFunc(#{func},#{type})

Type:: float_array
Description:: RadialFunc(a,b) gives the radial table for function a for type b
Shape:: [NumericalBasisSets%NumRad(#{type})]

response

Section content: Old response.

response%nfrad

Type:: int_array
Description:: Number of radial functions per type.
Shape:: [geometry%ntyp]

response%xyzcel

Type:: float_array
Description:: Cell coordinates.
Shape:: [3, PrecType%ncel]

Response TD-CDFT

Section content: Results of te response calculation.

Response TD-CDFT%ActiveXYZ

Type:: bool_array
Description:: Whether the cartesian components are active.
Shape:: [3]

Response TD-CDFT%Converged

Type:: bool_array
Description:: Whether the response-SCF converged for all frequencies.
Shape:: [Number of Frequencies]

Response TD-CDFT%DielecFunc - Imag Part

Type:: float_array
Description:: Imaginary part of the dielectric function.
Shape:: [3, 3, Number of Frequencies]

Response TD-CDFT%DielecFunc - Real Part

Type:: float_array
Description:: Real part of dielectric function.
Shape:: [3, 3, Number of Frequencies]

Response TD-CDFT%DielecFunc-boots - Imag Part

Type:: float_array
Description:: Imaginary part of the dielectric function.
Shape:: [3, 3, Number of Frequencies]

Response TD-CDFT%DielecFunc-boots - Real Part

Type:: float_array
Description:: Real part of dielectric function.
Shape:: [3, 3, Number of Frequencies]

Response TD-CDFT%Frequencies in au

Type:: float_array
Description:: Frequencies.
Shape:: [Number of Frequencies]

Response TD-CDFT%Number of Frequencies

Type:: int
Description:: Number of frequencies.

Response TD-CDFT%Polarisabi - Imag Part

Type:: float_array
Description:: Imaginary part of the Polarizability.
Shape:: [3, 3, Number of Frequencies]

Response TD-CDFT%Polarisabi - Real Part

Type:: float_array
Description:: Real part of Polarizability.
Shape:: [3, 3, Number of Frequencies]

Response TD-CDFT%Polarisabi-boots - Imag Part

Type:: float_array
Description:: Imaginary part of the Polarizability.
Shape:: [3, 3, Number of Frequencies]

Response TD-CDFT%Polarisabi-boots - Real Part

Type:: float_array
Description:: Real part of Polarizability.
Shape:: [3, 3, Number of Frequencies]

Response TD-CDFT%RefraIndex - Imag Part

Type:: float_array
Description:: Imaginary part of the refractive index.
Shape:: [3, 3, Number of Frequencies]

Response TD-CDFT%RefraIndex - Real Part

Type:: float_array
Description:: Real part of refractive index.
Shape:: [3, 3, Number of Frequencies]

Response TD-CDFT%RefraIndex-boots - Imag Part

Type:: float_array
Description:: Imaginary part of the refractive index.
Shape:: [3, 3, Number of Frequencies]

Response TD-CDFT%RefraIndex-boots - Real Part

Type:: float_array
Description:: Real part of refractive index.
Shape:: [3, 3, Number of Frequencies]

Response TD-CDFT%Susceptibi - Imag Part

Type:: float_array
Description:: Imaginary part of the susceptibility.
Shape:: [3, 3, Number of Frequencies]

Response TD-CDFT%Susceptibi - Real Part

Type:: float_array
Description:: Real part of the susceptibility.
Shape:: [3, 3, Number of Frequencies]

Response TD-CDFT%Susceptibi-boots - Imag Part

Type:: float_array
Description:: Imaginary part of the susceptibility.
Shape:: [3, 3, Number of Frequencies]

Response TD-CDFT%Susceptibi-boots - Real Part

Type:: float_array
Description:: Real part of the susceptibility.
Shape:: [3, 3, Number of Frequencies]

ResponseEigenSystem

Section content: Store eignesystem in another way.

ResponseEigenSystem%Data

Type:: float_array
Description:: Outer loop over kun, then spin. eigenvalues are written and real part of eigsys followed by the imag part.

ResponseEigenSystem%EigenValues

Type:: float_array
Description:: Just the eigenvalues. Like in data but without the eigenvectors.

ResponseRestartInfo

Section content: Info for restarting new response.

ResponseRestartInfo%IsActiveXYZ

Type:: bool_array
Description:: Whether the cartesian components are active.
Shape:: [3]

ResponseRestartInfo%LowFreqAlgo

Type:: bool
Description:: Whether to use the low frequency algorithm.

ResponseRestartInfo%nBand

Type:: int
Description:: Number of bands.

ResponseRestartInfo%nBas

Type:: int
Description:: Number of basis functions.

ResponseRestartInfo%nFreq

Type:: int
Description:: Number of frequencies.

ResponseRestartInfo%nFul

Type:: int
Description:: Number of fully occupied bands.

ResponseRestartInfo%nOcc

Type:: int
Description:: Number of bands with an occupation > 0.

ResponseRestartInfo%nPar

Type:: int
Description:: Number of partially occupied bands.

ResponseRestartInfo%nSpin

Type:: int
Description:: Number of spin components.
Possible values:: [1, 2]

ResponseRestartInfo%nVir

Type:: int
Description:: Number of virtual (unoccupied) bands.

RPA energies

Section content: ?

RPA energies%Direct RPA correlation

Type:: float
Description:: ?

RPA energies%GM Delta P correlation

Type:: float_array
Description:: ?

RPA energies%RPA correlation

Type:: float
Description:: ?

RPA energies%RPA exchange

Type:: float
Description:: ?

RPA energies%RPA xc

Type:: float_array
Description:: ?

RPA energies%SOS-MP2 correlation

Type:: float
Description:: ?

RPA energies%SOX

Type:: float
Description:: ?

Scalar Atomic Properties

Section content: Scalar numbers per atom.

Scalar Atomic Properties%*

Type:: float_array
Description:: .
Shape:: [Molecule%nAtoms]

Scalar Atomic Properties%Number of properties

Type:: int
Description:: Number of properties.

Scalar Atomic Properties%Property names

Type:: lchar_string_array
Description:: names of the properties.
Shape:: [Number of properties]

SCCLogger

Section content: Information on the progress of the SCF procedure.

SCCLogger%coefficients(#)

Type:: float_array
Description:: ?

SCCLogger%Converged

Type:: bool
Description:: ?

SCCLogger%Criterion

Type:: float
Description:: ?

SCCLogger%currentEntryOpen

Type:: bool
Description:: Information might be incomplete when this is True.

SCCLogger%error(#{cycle})

Type:: float
Description:: Self Consistent error in the density.

SCCLogger%ItemName(#)

Type:: string
Description:: Allowed names per cycle in this section.
Possible values:: [‘mix’, ‘error’, ‘nvctr’, ‘method’, ‘nVectors’, ‘iterationNumbers’, ‘coefficients’]

SCCLogger%iterationNumbers(#)

Type:: int_array
Description:: ?

SCCLogger%LastError

Type:: float
Description:: ?

SCCLogger%method(#{cycle})

Type:: string
Description:: A letter indicating which algorithm was used. m: mixing, d: diis.

SCCLogger%mix(#{cycle})

Type:: float
Description:: Mixing parameter used.

SCCLogger%nEntries

Type:: int
Description:: Number of SCF cycles done.

SCCLogger%nFailedSCF

Type:: int
Description:: ?

SCCLogger%nIterations

Type:: int
Description:: ?

SCCLogger%nIterationsGlobal

Type:: int
Description:: ?

SCCLogger%nSCF

Type:: int
Description:: ?

SCCLogger%nvctr(#{cycle})

Type:: int
Description:: Number of older densities used to guess the next density.

SCCLogger%nVectors(#)

Type:: int
Description:: ?

scf

Section content: Information about the self consistent procedure. Mostly outdated.

scf%degenerate

Type:: bool
Description:: Degenerate option to make weights for degenerate bands equal.

scf%parmin

Type:: float
Description:: Minimum for the mixing parameter.

scf%parmix

Type:: float
Description:: Mixing parameter.

scf%scfrtx

Type:: float
Description:: .

Symmetry

Section content: Info regarding the symmetry of the system.

Symmetry%iatopr

Type:: int_array
Description:: Each operator maps an atom to another atom: jAtom=iatopr(iAtom,iOper).
Shape:: [Molecule%nAtoms, Nr. of operators]

Symmetry%Inverse Operator Index

Type:: int_array
Description:: Which operator is the inverse operator?
Shape:: [Nr. of operators]

Symmetry%lxsum

Type:: int
Description:: If lmax is the max l value occurring this is sum_l^lmax (2*l+1)**2: the total nr. of spherical harmonics with l smaller or equal than lmax.

Symmetry%Nr. of operators

Type:: int
Description:: The number of symmetry operations.

Symmetry%Nr. of operators (k-space)

Type:: int
Description:: The number of symmetry operations.

Symmetry%operatorAtomShift

Type:: float_array
Description:: Each operator can move an atom to another cell. Will be a lattice translation.
Shape:: [3, Molecule%nAtoms, Nr. of operators]

Symmetry%Operators

Type:: float_array
Description:: The point group part of the space group operators.
Shape:: [3, 3, Nr. of operators]

Symmetry%Operators (k-space)

Type:: float_array
Description:: The symmetry operators in reciprocal space.
Shape:: [:, :, Nr. of operators (k-space)]

Symmetry%oprzlm

Type:: float_array
Description:: Zlm representation of the operators. An operator working on l,m, makes it into a linear combi of the same l.
Shape:: [lxsum, Nr. of operators]

Symmetry%Translations

Type:: float_array
Description:: The translation part of the space group operators (partial fractional lattice displacements).
Shape:: [3, Nr. of operators]

SystType

Section content: Basis set and other aspects of the calculation.

SystType%ioptxc

Type:: int
Description:: Obscure XC option. 0: x-alpha, 1: vosko-wilk-nusair, 2: vosko-wilk-nusair + stoll correction.

SystType%lcorex

Type:: int
Description:: Maximum l-value for frozen core functions.

SystType%lfitx

Type:: int
Description:: Maximum l-value for STO fit functions (if any).

SystType%lvalx

Type:: int
Description:: Maximum l-value for valence functions.

SystType%lxsum

Type:: int
Description:: Space required to describe mapping of Zlm’s under a symmetry operation. The maximum l is max(lcorex,lfitx,lvalx).

SystType%nband

Type:: int
Description:: Number of bands to be stored or printed. Smaller or equal to nbas.

SystType%nbas

Type:: int
Description:: Number of (valence) basis functions.

SystType%ncores

Type:: int
Description:: Number of frozen core functions.

SystType%ncorex

Type:: int
Description:: Obsolete, not used. Maximum nr. of radial core functions per type.

SystType%ncorez

Type:: int
Description:: Number of slater type core functions (obsolete, not used).

SystType%nfitt

Type:: int
Description:: Number of STO fit functions.

SystType%nfitx

Type:: int
Description:: Maximum number of radial STO fit functions per type.

SystType%nfrag

Type:: int
Description:: Number of fragments to be used for the calculation.

SystType%ngross

Type:: int
Description:: Number of user requested gross populations to print.

SystType%noverl

Type:: int
Description:: Number of user requested overlap populations to print.

SystType%nspin

Type:: int
Description:: Number of spin components for the eigenvectors. 1) Spin restricted, 2) Spin unrestricted: eigenvectors can be symmetry labeled up or down.
Possible values:: [1, 2]

SystType%nspino

Type:: int
Description:: Number of spin components for the basis set. 1) Scalar or non relativistic, 2) Spin orbit. With nspino=2 nspin=1, as eigenvectors do not have a up or down symmetry label. The density has max(nspin,nspin) components. In case of noncollinear magnetization it even is a 2x2 complex Hermitian matrix.
Possible values:: [1, 2]

SystType%nsymft

Type:: int
Description:: Number of symmetric STO fit function combinations.

SystType%nvalx

Type:: int
Description:: Maximum number of radial valence functions per type.

SystType%qelec

Type:: float
Description:: The number of valence electrons (not including a nett charge of the system).

SystType%Serializer::type

Type:: string_fixed_length
Description:: Information for the Serializer code.

SystType%vsplit

Type:: float
Description:: Add vsplit to the spin up potential at the first SCF cycle to break the initial exact spin symmetry.

SystType%xcpar

Type:: float
Description:: x-alpha parameter.

SystType%zora

Type:: bool
Description:: Whether to use the relativistic ZORA approximation (zora=yes) or the nonrelativistic one (zora=no).

Thermodynamics

Section content: Thermodynamic properties computed from normal modes.

Thermodynamics%Enthalpy

Type:: float_array
Description:: Enthalpy.
Unit:: a.u.
Shape:: [nTemperatures]

Thermodynamics%Entropy rotational

Type:: float_array
Description:: Rotational contribution to the entropy.
Unit:: a.u.
Shape:: [nTemperatures]

Thermodynamics%Entropy total

Type:: float_array
Description:: Total entropy.
Unit:: a.u.
Shape:: [nTemperatures]

Thermodynamics%Entropy translational

Type:: float_array
Description:: Translational contribution to the entropy.
Unit:: a.u.
Shape:: [nTemperatures]

Thermodynamics%Entropy vibrational

Type:: float_array
Description:: Vibrational contribution to the entropy.
Unit:: a.u.
Shape:: [nTemperatures]

Thermodynamics%Gibbs free Energy

Type:: float_array
Description:: Gibbs free energy.
Unit:: a.u.
Shape:: [nTemperatures]

Thermodynamics%Heat Capacity rotational

Type:: float_array
Description:: Rotational contribution to the heat capacity.
Unit:: a.u.
Shape:: [nTemperatures]

Thermodynamics%Heat Capacity total

Type:: float_array
Description:: Total heat capacity.
Unit:: a.u.
Shape:: [nTemperatures]

Thermodynamics%Heat Capacity translational

Type:: float_array
Description:: Translational contribution to the heat capacity.
Unit:: a.u.
Shape:: [nTemperatures]

Thermodynamics%Heat Capacity vibrational

Type:: float_array
Description:: Vibrational contribution to the heat capacity.
Unit:: a.u.
Shape:: [nTemperatures]

Thermodynamics%Inertia direction vectors

Type:: float_array
Description:: Inertia direction vectors.
Shape:: [3, 3]

Thermodynamics%Internal Energy rotational

Type:: float_array
Description:: Rotational contribution to the internal energy.
Unit:: a.u.
Shape:: [nTemperatures]

Thermodynamics%Internal Energy total

Type:: float_array
Description:: Total internal energy.
Unit:: a.u.

Thermodynamics%Internal Energy translational

Type:: float_array
Description:: Translational contribution to the internal energy.
Unit:: a.u.
Shape:: [nTemperatures]

Thermodynamics%Internal Energy vibrational

Type:: float_array
Description:: Vibrational contribution to the internal energy.
Unit:: a.u.
Shape:: [nTemperatures]

Thermodynamics%lowFreqEntropy

Type:: float_array
Description:: Entropy contributions from low frequencies (see ‘lowFrequencies’).
Unit:: a.u.
Shape:: [nLowFrequencies]

Thermodynamics%lowFreqHeatCapacity

Type:: float_array
Description:: Heat capacity contributions from low frequencies (see ‘lowFrequencies’).
Unit:: a.u.
Shape:: [nLowFrequencies]

Thermodynamics%lowFreqInternalEnergy

Type:: float_array
Description:: Internal energy contributions from low frequencies (see ‘lowFrequencies’).
Unit:: a.u.
Shape:: [nLowFrequencies]

Thermodynamics%lowFrequencies

Type:: float_array
Description:: Frequencies below 20 cm^-1 (contributions from frequencies below 20 cm^-1 are not included in vibrational sums, and are saved separately to ‘lowFreqEntropy’, ‘lowFreqInternalEnergy’ and ‘lowFreqInternalEnergy’). Note: this does not apply to RRHO-corrected quantities.
Unit:: cm^-1
Shape:: [nLowFrequencies]

Thermodynamics%Moments of inertia

Type:: float_array
Description:: Moments of inertia.
Unit:: a.u.
Shape:: [3]

Thermodynamics%nLowFrequencies

Type:: int
Description:: Number of elements in the array lowFrequencies.

Thermodynamics%nTemperatures

Type:: int
Description:: Number of temperatures.

Thermodynamics%Pressure

Type:: float
Description:: Pressure used.
Unit:: atm

Thermodynamics%RRHOCorrectedHeatCapacity

Type:: float_array
Description:: Heat capacity T*S corrected using the ‘low vibrational frequency free rotor interpolation corrections’.
Unit:: a.u.
Shape:: [nTemperatures]

Thermodynamics%RRHOCorrectedInternalEnergy

Type:: float_array
Description:: Internal energy T*S corrected using the ‘low vibrational frequency free rotor interpolation corrections’.
Unit:: a.u.
Shape:: [nTemperatures]

Thermodynamics%RRHOCorrectedTS

Type:: float_array
Description:: T*S corrected using the ‘low vibrational frequency free rotor interpolation corrections’.
Unit:: a.u.
Shape:: [nTemperatures]

Thermodynamics%Temperature

Type:: float_array
Description:: List of temperatures at which properties are calculated.
Unit:: a.u.
Shape:: [nTemperatures]

Thermodynamics%TS

Type:: float_array
Description:: T*S, i.e. temperature times entropy.
Unit:: a.u.
Shape:: [nTemperatures]

TmpGrad

Section content: Energy gradient information in the band internal logic: rotation and atom reordering.

TmpGrad%energy

Type:: float
Description:: Energy.

TmpGrad%gradients

Type:: float_array
Description:: Energy gradients according to the band internal logic: rotated to standard frame and atom reordering. If not calculated it has zero length.

UnitCell(real space)

Section content: Information on the Wigner-Seitz cell.

UnitCell(real space)%boundaries

Type:: float_array
Description:: Normal vectors for the boundaries.
Shape:: [ndim, nboundaries]

UnitCell(real space)%distances

Type:: float_array
Description:: Distance to the boundaries.
Shape:: [nboundaries]

UnitCell(real space)%idVerticesPerBound

Type:: int_array
Description:: The indices of the vertices per bound.
Shape:: [nvertices, nboundaries]

UnitCell(real space)%latticeVectors

Type:: float_array
Description:: The lattice vectors.
Shape:: [3, :]

UnitCell(real space)%nboundaries

Type:: int
Description:: The nr. of boundaries for the cell.

UnitCell(real space)%ndim

Type:: int
Description:: The nr. of lattice vectors spanning the Wigner-Seitz cell.

UnitCell(real space)%numVerticesPerBound

Type:: int_array
Description:: The nr. of vertices per bound.
Shape:: [nboundaries]

UnitCell(real space)%nvertices

Type:: int
Description:: The nr. of vertices of the cell.

UnitCell(real space)%vertices

Type:: float_array
Description:: The vertices of the bounds.
Unit:: a.u.
Shape:: [ndim, nvertices]

Vibrations

Section content: Information related to molecular vibrations.

Vibrations%ExcitedStateLifetime

Type:: float
Description:: Raman excited state lifetime.
Unit:: hartree

Vibrations%ForceConstants

Type:: float_array
Description:: The force constants of the vibrations.
Unit:: hartree/bohr^2
Shape:: [nNormalModes]

Vibrations%Frequencies[cm-1]

Type:: float_array
Description:: The vibrational frequencies of the normal modes.
Unit:: cm^-1
Shape:: [nNormalModes]

Vibrations%Intensities[km/mol]

Type:: float_array
Description:: The intensity of the normal modes.
Unit:: km/mol
Shape:: [nNormalModes]

Vibrations%IrReps

Type:: lchar_string_array
Description:: Symmetry symbol of the normal mode.
Shape:: [nNormalModes]

Vibrations%ModesNorm2

Type:: float_array
Description:: Norms of the rigid motions.
Shape:: [nNormalModes+nRigidModes]

Vibrations%ModesNorm2*

Type:: float_array
Description:: Norms of the rigid motions (for a given irrep…?).
Shape:: [nNormalModes+nRigidModes]

Vibrations%nNormalModes

Type:: int
Description:: Number of normal modes.

Vibrations%NoWeightNormalMode(#)

Type:: float_array
Description:: ?.
Shape:: [3, Molecule%nAtoms]

Vibrations%NoWeightRigidMode(#)

Type:: float_array
Description:: ?
Shape:: [3, Molecule%nAtoms]

Vibrations%nRigidModes

Type:: int
Description:: Number of rigid modes.

Vibrations%nSemiRigidModes

Type:: int
Description:: Number of semi-rigid modes.

Vibrations%PVDOS

Type:: float_array
Description:: Partial vibrational density of states.
Values range:: [0.0, 1.0]
Shape:: [nNormalModes, Molecule%nAtoms]

Vibrations%RamanDepolRatioLin

Type:: float_array
Description:: Raman depol ratio (lin).
Shape:: [nNormalModes]

Vibrations%RamanDepolRatioNat

Type:: float_array
Description:: Raman depol ratio (nat).
Shape:: [nNormalModes]

Vibrations%RamanIncidentFreq

Type:: float
Description:: Raman incident light frequency.
Unit:: hartree

Vibrations%RamanIntens[A^4/amu]

Type:: float_array
Description:: Raman intensities
Unit:: A^4/amu
Shape:: [nNormalModes]

Vibrations%ReducedMasses

Type:: float_array
Description:: The reduced masses of the normal modes.
Unit:: a.u.
Values range:: [0, ‘\infinity’]
Shape:: [nNormalModes]

Vibrations%RotationalStrength

Type:: float_array
Description:: The rotational strength of the normal modes.
Shape:: [nNormalModes]

Vibrations%TransformationMatrix

Type:: float_array
Description:: ?
Shape:: [3, Molecule%nAtoms, nNormalModes]

Vibrations%VROACIDBackward

Type:: float_array
Description:: VROA Circular Intensity Differential: Backward scattering.
Unit:: 10⁻3
Shape:: [nNormalModes]

Vibrations%VROACIDDePolarized

Type:: float_array
Description:: VROA Circular Intensity Differential: Depolarized scattering.
Unit:: 10⁻3
Shape:: [nNormalModes]

Vibrations%VROACIDForward

Type:: float_array
Description:: VROA Circular Intensity Differential: Forward scattering.
Unit:: 10⁻3
Shape:: [nNormalModes]

Vibrations%VROACIDPolarized

Type:: float_array
Description:: VROA Circular Intensity Differential: Polarized scattering.
Unit:: 10⁻3
Shape:: [nNormalModes]

Vibrations%VROADeltaBackward

Type:: float_array
Description:: VROA Intensity: Backward scattering.
Unit:: 10⁻3 A^4/amu
Shape:: [nNormalModes]

Vibrations%VROADeltaDePolarized

Type:: float_array
Description:: VROA Intensity: Depolarized scattering.
Unit:: 10⁻3 A^4/amu
Shape:: [nNormalModes]

Vibrations%VROADeltaForward

Type:: float_array
Description:: VROA Intensity: Forward scattering.
Unit:: 10⁻3 A^4/amu
Shape:: [nNormalModes]

Vibrations%VROADeltaPolarized

Type:: float_array
Description:: VROA Intensity: Polarized scattering.
Unit:: 10⁻3 A^4/amu
Shape:: [nNormalModes]

Vibrations%ZeroPointEnergy

Type:: float
Description:: Vibrational zero-point energy.
Unit:: hartree

WScell(real_space)

Section content: The Wigner Seitz cell.

WScell(real_space)%boundaries

Type:: float_array
Description:: Normal vectors for the boundaries.
Shape:: [ndim, nboundaries]

WScell(real_space)%distances

Type:: float_array
Description:: Distance to the boundaries.
Shape:: [nboundaries]

WScell(real_space)%idVerticesPerBound

Type:: int_array
Description:: The indices of the vertices per bound.
Shape:: [nvertices, nboundaries]

WScell(real_space)%latticeVectors

Type:: float_array
Description:: The lattice vectors.
Shape:: [3, :]

WScell(real_space)%nboundaries

Type:: int
Description:: The nr. of boundaries for the cell.

WScell(real_space)%ndim

Type:: int
Description:: The nr. of lattice vectors spanning the Wigner-Seitz cell.

WScell(real_space)%numVerticesPerBound

Type:: int_array
Description:: The nr. of vertices per bound.
Shape:: [nboundaries]

WScell(real_space)%nvertices

Type:: int
Description:: The nr. of vertices of the cell.

WScell(real_space)%vertices

Type:: float_array
Description:: The vertices of the bounds.
Unit:: a.u.
Shape:: [ndim, nvertices]

WScell(reciprocal_space)

Section content: The Wigner Seitz cell of reciprocal space, i.e. the Brillouin zone.

WScell(reciprocal_space)%boundaries

Type:: float_array
Description:: Normal vectors for the boundaries.
Shape:: [ndim, nboundaries]

WScell(reciprocal_space)%distances

Type:: float_array
Description:: Distance to the boundaries.
Shape:: [nboundaries]

WScell(reciprocal_space)%idVerticesPerBound

Type:: int_array
Description:: The indices of the vertices per bound.
Shape:: [nvertices, nboundaries]

WScell(reciprocal_space)%latticeVectors

Type:: float_array
Description:: The lattice vectors.
Shape:: [3, :]

WScell(reciprocal_space)%nboundaries

Type:: int
Description:: The nr. of boundaries for the cell.

WScell(reciprocal_space)%ndim

Type:: int
Description:: The nr. of lattice vectors spanning the Wigner-Seitz cell.

WScell(reciprocal_space)%numVerticesPerBound

Type:: int_array
Description:: The nr. of vertices per bound.
Shape:: [nboundaries]

WScell(reciprocal_space)%nvertices

Type:: int
Description:: The nr. of vertices of the cell.

WScell(reciprocal_space)%vertices

Type:: float_array
Description:: The vertices of the bounds.
Unit:: a.u.
Shape:: [ndim, nvertices]

ZlmFitConfig

Section content: Configuration options for the Zlm density fit.

ZlmFitConfig%densityThresh

Type:: float_array
Description:: Threshold for the density.
Shape:: [nAtoms]

ZlmFitConfig%gridAngOrder

Type:: int_array
Description:: Angular order (Lebedev grid) per atom.
Shape:: [nAtoms]

ZlmFitConfig%lMaxExpansion

Type:: int_array
Description:: Maximum l-value for the fit functions per atom.
Shape:: [nAtoms]

ZlmFitConfig%nAtoms

Type:: int
Description:: Number of atoms.

ZlmFitConfig%nRadialPoints

Type:: int_array
Description:: Number of radial points per atom.
Shape:: [nAtoms]

ZlmFitConfig%partitionFunThresh

Type:: float_array
Description:: Threshold for the partition function.
Shape:: [nAtoms]

ZlmFitConfig%partitionSizeAdjustment

Type:: bool
Description:: Atom dependent partition size?

ZlmFitConfig%potentialThresh

Type:: float_array
Description:: Threshold for the potential.
Unit:: a.u.
Shape:: [nAtoms]

ZlmFitConfig%pruning

Type:: bool
Description:: Whether or not to prune.

ZlmFitConfig%pruningGridAngOrder

Type:: int
Description:: ?.

ZlmFitConfig%pruningL

Type:: int
Description:: ?.

ZlmFitConfig%pruningThreshDist

Type:: float
Description:: Distance threshold for pruning.
Unit:: bohr

Electronic Structure

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KF output files¶

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Sections and variables on band.rkf¶